首页 > 最新文献

Solid State Communications最新文献

英文 中文
The investigation of doped mechanisms of LaScO₃ perovskites using tolerance and octahedral factors in a quantum mechanical model
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-05 DOI: 10.1016/j.ssc.2024.115793
Wenjun Ma, Chunfang Wu, Yingdi Liu, Tiening Wang, Xuegang Zhu, Jinhua Li, Denghui Ji
Perovskite-type composite oxides are ideal structures for investigating the properties of catalysts and have great application potential in environmental protection and the catalyst industry. In this study, to investigate the doped cations of LaScO3 perovskites, the quantum mechanical square potential barrier model was employed in conjunction with the octahedral factor u and tolerance factor t to screen trivalent cations with nuclear charge number 1–88. Calculations showed that 17 kinds of trivalent cations can be doped into the A-site, and 18 kinds of them can be doped into the B-site. Furthermore, the mole quantities of the two doped raw materials m and n can be used together to regulate the stability of the crystal through doping concentration. By calculating the ratios of the transmission coefficients R, the factors u and t of the doped crystals, an analysis into the stability of the doped crystals, including La1-xAxSc1-yByO3 and LaSc1-x’-y’B'1x’B'2y’O3, and the difficulty of doping was conducted for each cation. The results will provide theoretical references for experimental research.
{"title":"The investigation of doped mechanisms of LaScO₃ perovskites using tolerance and octahedral factors in a quantum mechanical model","authors":"Wenjun Ma,&nbsp;Chunfang Wu,&nbsp;Yingdi Liu,&nbsp;Tiening Wang,&nbsp;Xuegang Zhu,&nbsp;Jinhua Li,&nbsp;Denghui Ji","doi":"10.1016/j.ssc.2024.115793","DOIUrl":"10.1016/j.ssc.2024.115793","url":null,"abstract":"<div><div>Perovskite-type composite oxides are ideal structures for investigating the properties of catalysts and have great application potential in environmental protection and the catalyst industry. In this study, to investigate the doped cations of LaScO<sub>3</sub> perovskites, the quantum mechanical square potential barrier model was employed in conjunction with the octahedral factor <em>u</em> and tolerance factor <em>t</em> to screen trivalent cations with nuclear charge number 1–88. Calculations showed that 17 kinds of trivalent cations can be doped into the A-site, and 18 kinds of them can be doped into the B-site. Furthermore, the mole quantities of the two doped raw materials <em>m</em> and <em>n</em> can be used together to regulate the stability of the crystal through doping concentration. By calculating the ratios of the transmission coefficients <em>R</em>, the factors <em>u</em> and <em>t</em> of the doped crystals, an analysis into the stability of the doped crystals, including La<sub>1-<em>x</em></sub><em>A</em><sub><em>x</em></sub>Sc<sub>1-<em>y</em></sub><em>B</em><sub><em>y</em></sub>O<sub>3</sub> and LaSc<sub>1-<em>x’</em>-<em>y’</em></sub><em>B</em>'<sub>1<em>x’</em></sub><em>B</em>'<sub>2<em>y’</em></sub>O<sub>3</sub>, and the difficulty of doping was conducted for each cation. The results will provide theoretical references for experimental research.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115793"},"PeriodicalIF":2.1,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129120","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Magnetocaloric effect in geometrically frustrated GdInO3
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-04 DOI: 10.1016/j.ssc.2024.115771
Tamal Roy , Prosenjit Sarkar , Prabhat Mandal , Arindam Midya
We have investigated the magnetic and magnetocaloric properties of geometrically frustrated rare-earth indium oxide, GdInO3, by magnetization and heat capacity measurements. It is found that the spin moments of Gd3+ ion undergo a paramagnetic to antiferromagnetic transition below 2 K. At low-magnetic fields, the dc magnetic susceptibility exhibits a clear deviation from the Curie–Weiss (CW) law below 150 K due to the strong magnetic frustration. However, with increasing field strength, the magnetic frustration weakens and the susceptibility data follow the expected CW behavior down to 2 K. The effective paramagnetic moment of Gd3+ ion calculated from the CW fit (8μB/Gd) is very close to the theoretical value for S=7/2. The maximum values of magnetic entropy change and adiabatic temperature change for a field change of 0–7 T are found to be 21 J kg−1 K−1 (155 mJ cm−3 K−1) and 15 K, respectively, while the refrigeration capacity is found to be 188 J kg−1 for μ0H = 7 T. The large values of magnetocaloric parameters along with negligible hysteresis loss suggest that GdInO3 could be considered as a potential candidate for magnetic refrigeration at low temperature.
{"title":"Magnetocaloric effect in geometrically frustrated GdInO3","authors":"Tamal Roy ,&nbsp;Prosenjit Sarkar ,&nbsp;Prabhat Mandal ,&nbsp;Arindam Midya","doi":"10.1016/j.ssc.2024.115771","DOIUrl":"10.1016/j.ssc.2024.115771","url":null,"abstract":"<div><div>We have investigated the magnetic and magnetocaloric properties of geometrically frustrated rare-earth indium oxide, GdInO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, by magnetization and heat capacity measurements. It is found that the spin moments of Gd<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span> ion undergo a paramagnetic to antiferromagnetic transition below 2 K. At low-magnetic fields, the dc magnetic susceptibility exhibits a clear deviation from the Curie–Weiss (CW) law below 150 K due to the strong magnetic frustration. However, with increasing field strength, the magnetic frustration weakens and the susceptibility data follow the expected CW behavior down to 2 K. The effective paramagnetic moment of Gd<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span> ion calculated from the CW fit (<span><math><mrow><mo>∼</mo><mn>8</mn><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span>/Gd) is very close to the theoretical value for <span><math><mi>S</mi></math></span>=7/2. The maximum values of magnetic entropy change and adiabatic temperature change for a field change of 0–7 T are found to be <span><math><mo>∼</mo></math></span>21 J kg<sup>−1</sup> K<sup>−1</sup> (<span><math><mo>∼</mo></math></span>155 mJ cm<sup>−3</sup> K<sup>−1</sup>) and <span><math><mo>∼</mo></math></span>15 K, respectively, while the refrigeration capacity is found to be <span><math><mo>∼</mo></math></span>188 J kg<sup>−1</sup> for <span><math><mrow><msub><mrow><mi>μ</mi></mrow><mrow><mn>0</mn></mrow></msub><mi>H</mi></mrow></math></span> = 7 T. The large values of magnetocaloric parameters along with negligible hysteresis loss suggest that GdInO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> could be considered as a potential candidate for magnetic refrigeration at low temperature.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115771"},"PeriodicalIF":2.1,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
P−T phase diagram of Na2C2O5 at pressures up to 100 GPa
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-02 DOI: 10.1016/j.ssc.2024.115764
Dinara N. Sagatova , Nursultan E. Sagatov , Maksim V. Banaev , Pavel N. Gavryushkin
<div><div>In this work, a detailed search for stable structures of the Na<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span> composition was carried out using first-principles calculations and modern crystal structure prediction approaches. It was found that the Na<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span> compound is formed as a result of the reaction Na<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>CO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> + CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> at a pressure of 4.5 GPa at 0 K and is stable in the <span><math><mrow><mi>P</mi><msub><mrow><mn>2</mn></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span> structure. This structure is consistent with recent experiments on the synthesis of Na<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span>. The structure of Na<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span>-<span><math><mrow><mi>P</mi><msub><mrow><mn>2</mn></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span> belongs to a new class of compounds, namely pyrocarbonates, and is characterized by the presence of [C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span>] pyro-groups formed by [CO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>] triangles bonded through a common oxygen atom. Unlike alkaline earth metals, stable structures characterized by the presence of [CO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>] tetrahedra have not been found for Na<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span>. The calculated <em>P–T</em> phase diagram indicates the stability of Na-pyrocarbonate relative to the decomposition reaction in the pressure range 4.5–52.7 GPa at 0 K (6–58.2 GPa at 1000 K). Thus, for the first time, the lower limit of stability of Na-pyrocarbonate has been determined, which at 0 K is the same as that of the recently discovered Li-pyrocarbonate. Calculations of the
{"title":"P−T phase diagram of Na2C2O5 at pressures up to 100 GPa","authors":"Dinara N. Sagatova ,&nbsp;Nursultan E. Sagatov ,&nbsp;Maksim V. Banaev ,&nbsp;Pavel N. Gavryushkin","doi":"10.1016/j.ssc.2024.115764","DOIUrl":"10.1016/j.ssc.2024.115764","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In this work, a detailed search for stable structures of the Na&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; composition was carried out using first-principles calculations and modern crystal structure prediction approaches. It was found that the Na&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; compound is formed as a result of the reaction Na&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CO&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; + CO&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; at a pressure of 4.5 GPa at 0 K and is stable in the &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; structure. This structure is consistent with recent experiments on the synthesis of Na&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;. The structure of Na&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;-&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; belongs to a new class of compounds, namely pyrocarbonates, and is characterized by the presence of [C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;] pyro-groups formed by [CO&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;] triangles bonded through a common oxygen atom. Unlike alkaline earth metals, stable structures characterized by the presence of [CO&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;] tetrahedra have not been found for Na&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;O&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;. The calculated &lt;em&gt;P–T&lt;/em&gt; phase diagram indicates the stability of Na-pyrocarbonate relative to the decomposition reaction in the pressure range 4.5–52.7 GPa at 0 K (6–58.2 GPa at 1000 K). Thus, for the first time, the lower limit of stability of Na-pyrocarbonate has been determined, which at 0 K is the same as that of the recently discovered Li-pyrocarbonate. Calculations of the ","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115764"},"PeriodicalIF":2.1,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
(MgO)42 nanocluster: A UV active magic cluster in the (MgO)6n (n = 1–9) series under DFT investigation (MgO)42纳米团簇:DFT研究的(MgO)6n (n = 1-9)系列中的紫外活性神奇团簇
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-30 DOI: 10.1016/j.ssc.2024.115783
Bijal R. Mehta , Esha V. Shah , Sutapa Mondal Roy , Debesh R. Roy
This study employs density functional theory (DFT) to investigate the electronic and optical properties of alkaline-earth magnesium oxide nanocluster series, namely (MgO)6n (n = 1 to 9). As the number of (MgO)6 nanocluster unit increases in the (MgO)6n series, the electronic and optical behavior attributes a striking zigzag pattern. The analysis of energy gain in these clusters reveal a notably stable ‘magic’ nanocluster, namely, (MgO)42. Additionally, our findings uncover UV-B active optical transitions in the (MgO)42 magic nanocluster, suggesting its promising potential for possible applications in optoelectronics. Further, the analysis of infrared spectra of the (MgO)42 magic nanocluster, combined with electronic properties by cluster simulation, provides novel insights into its prospective synthesis. The promising properties of ultra-violet B active (MgO)42 nanocluster may further be explored for its low-dimensional customized assembled materials. Overall, the present study advances the fundamental understanding of sub-nanoscale MgO clusters, facilitating tailored design and versatile application across various technological domains.
本研究利用密度泛函理论(DFT)研究了碱土氧化镁纳米团簇系列(MgO)6n (n = 1 ~ 9)的电子和光学性质。随着(MgO)6n系列中(MgO)6纳米团簇单元数量的增加,其电子和光学行为呈现出明显的锯齿状。对这些团簇中的能量增益的分析揭示了一个非常稳定的“神奇”纳米团簇,即(MgO)42。此外,我们的发现揭示了(MgO)42神奇纳米簇中的UV-B有源光学跃迁,表明其在光电子学中的潜在应用潜力。此外,对(MgO)42神奇纳米团簇的红外光谱分析,结合团簇模拟的电子特性,为其未来的合成提供了新的见解。紫外B活性(MgO)42纳米团簇的低维定制组装材料的前景有待进一步探索。总的来说,本研究促进了对亚纳米级MgO簇的基本理解,促进了定制设计和跨各种技术领域的通用应用。
{"title":"(MgO)42 nanocluster: A UV active magic cluster in the (MgO)6n (n = 1–9) series under DFT investigation","authors":"Bijal R. Mehta ,&nbsp;Esha V. Shah ,&nbsp;Sutapa Mondal Roy ,&nbsp;Debesh R. Roy","doi":"10.1016/j.ssc.2024.115783","DOIUrl":"10.1016/j.ssc.2024.115783","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the electronic and optical properties of alkaline-earth magnesium oxide nanocluster series, namely (MgO)<sub>6n</sub> (n = 1 to 9). As the number of (MgO)<sub>6</sub> nanocluster unit increases in the (MgO)<sub>6n</sub> series, the electronic and optical behavior attributes a striking zigzag pattern. The analysis of energy gain in these clusters reveal a notably stable ‘magic’ nanocluster, namely, (MgO)<sub>42</sub>. Additionally, our findings uncover UV-B active optical transitions in the (MgO)<sub>42</sub> magic nanocluster, suggesting its promising potential for possible applications in optoelectronics. Further, the analysis of infrared spectra of the (MgO)<sub>42</sub> magic nanocluster, combined with electronic properties by cluster simulation, provides novel insights into its prospective synthesis. The promising properties of ultra-violet B active (MgO)<sub>42</sub> nanocluster may further be explored for its low-dimensional customized assembled materials. Overall, the present study advances the fundamental understanding of sub-nanoscale MgO clusters, facilitating tailored design and versatile application across various technological domains.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115783"},"PeriodicalIF":2.1,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rectified electrical transport and self-powered photoresponse in ZnTe/WS2 heterostructures
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-30 DOI: 10.1016/j.ssc.2024.115782
Yicheng Wang , Wenjun Yang , Xing Xu , Yalan Tan , Tiefeng Yang , Gangyu Liu , Dachen Yang , Yalin Li , Yipeng Zhao , Honglai Li , Liang Ma , Binbin Xiao , Weichang Zhou
Semiconductor heterostructures have attracted widespread attention due to their applications in light-emitting diodes, solar cells, and photodetectors. In this work, a novel heterostructure consisting of ZnTe nanobelt and WS2 monolayer nanosheet was constructed by combining physical transfer with vapor deposition routes. The I-V curve of ZnTe/WS2 heterostructure device displays a rectification ratio of approximately 50, which can be attributed to the formation of PN junction. The derived photovoltaic effect enables self-powered photodetection. Additionally, light imaging measurements show that the achieved ZnTe/WS2 Photodetectors have good imaging capabilities under 405 nm light irradiation. These results reveal that such ZnTe/WS2 heterostructures are excellent candidates for optoelectronic applications.
{"title":"Rectified electrical transport and self-powered photoresponse in ZnTe/WS2 heterostructures","authors":"Yicheng Wang ,&nbsp;Wenjun Yang ,&nbsp;Xing Xu ,&nbsp;Yalan Tan ,&nbsp;Tiefeng Yang ,&nbsp;Gangyu Liu ,&nbsp;Dachen Yang ,&nbsp;Yalin Li ,&nbsp;Yipeng Zhao ,&nbsp;Honglai Li ,&nbsp;Liang Ma ,&nbsp;Binbin Xiao ,&nbsp;Weichang Zhou","doi":"10.1016/j.ssc.2024.115782","DOIUrl":"10.1016/j.ssc.2024.115782","url":null,"abstract":"<div><div>Semiconductor heterostructures have attracted widespread attention due to their applications in light-emitting diodes, solar cells, and photodetectors. In this work, a novel heterostructure consisting of ZnTe nanobelt and WS<sub>2</sub> monolayer nanosheet was constructed by combining physical transfer with vapor deposition routes. The <em>I-V</em> curve of ZnTe/WS<sub>2</sub> heterostructure device displays a rectification ratio of approximately 50, which can be attributed to the formation of PN junction. The derived photovoltaic effect enables self-powered photodetection. Additionally, light imaging measurements show that the achieved ZnTe/WS<sub>2</sub> Photodetectors have good imaging capabilities under 405 nm light irradiation. These results reveal that such ZnTe/WS<sub>2</sub> heterostructures are excellent candidates for optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115782"},"PeriodicalIF":2.1,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural stability and high-temperature thermoelectric performance of LiYPdSn quaternary heusler compound
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-30 DOI: 10.1016/j.ssc.2024.115784
Jaspal Singh , Kulwinder Kaur , Megha Goyal , Yuhit Gupta , Aadil Fayaz Wani , Tavneet Kaur
In this research work, the electronic, mechanical, and thermoelectric properties of the recently discovered Li-based quaternary Heusler compound i.e. LiYPdSn are explored with the help of density functional theory and the Boltzmann transport equations. The LiYPdSn alloy has an indirect band gap of 0.41 eV that confirming its p-type semiconducting features. This material shows the mechanical and dynamical stability along with a maximum recorded ZT (Figure of Merit) of 0.52 at 1200K. The electrical conductivity i.e. ease of electric propagation is calculated as 4.43 × 106 Ω−1 m−1 at 600K for the p-type doping region, while in the n-type doping region, the maximum recorded value is 2.8 × 106 Ω−1 m−1, similarly the leading thermoelectric performance i.e. Seebeck coefficient with a maximum value of 531.14 μV/K at 300K, declaring that its properties are awaking the interesting research perspective in future. The paper seems to be an outlet of various research properties and announces the presenting material to have valuable thermoelectric performance and hence the potential applications to manufacture the wired or rolled structural thermoelectric modules in the high-temperature regions.
{"title":"Structural stability and high-temperature thermoelectric performance of LiYPdSn quaternary heusler compound","authors":"Jaspal Singh ,&nbsp;Kulwinder Kaur ,&nbsp;Megha Goyal ,&nbsp;Yuhit Gupta ,&nbsp;Aadil Fayaz Wani ,&nbsp;Tavneet Kaur","doi":"10.1016/j.ssc.2024.115784","DOIUrl":"10.1016/j.ssc.2024.115784","url":null,"abstract":"<div><div>In this research work, the electronic, mechanical, and thermoelectric properties of the recently discovered Li-based quaternary Heusler compound i.e. LiYPdSn are explored with the help of density functional theory and the Boltzmann transport equations. The LiYPdSn alloy has an indirect band gap of 0.41 eV that confirming its p-type semiconducting features. This material shows the mechanical and dynamical stability along with a maximum recorded ZT (Figure of Merit) of 0.52 at 1200K. The electrical conductivity i.e. ease of electric propagation is calculated as 4.43 × 10<sup>6</sup> Ω<sup>−1</sup> m<sup>−1</sup> at 600K for the p-type doping region, while in the n-type doping region, the maximum recorded value is 2.8 × 10<sup>6</sup> Ω<sup>−1</sup> m<sup>−1</sup>, similarly the leading thermoelectric performance i.e. Seebeck coefficient with a maximum value of 531.14 μV/K at 300K, declaring that its properties are awaking the interesting research perspective in future. The paper seems to be an outlet of various research properties and announces the presenting material to have valuable thermoelectric performance and hence the potential applications to manufacture the wired or rolled structural thermoelectric modules in the high-temperature regions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115784"},"PeriodicalIF":2.1,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129119","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and optimization of cubic shaped magnetite nanoparticles by one-step ultrasound irradiation process 一步超声辐照法制备立方磁铁矿纳米颗粒及优化
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-29 DOI: 10.1016/j.ssc.2024.115772
Md. Nasir Uddin , Shamsun Alam , Harinarayan Das
An effective and speedy environmentally friendly method of ultrasonic irradiation was developed to synthesize highly crystalline monodisperse magnetite nanocubes with uniform particle size. To synthesize magnetite nanocubes, a cost-effective and non-toxic metal salt (FeSO4.7H2O) was used as reactant. The study examined the impact of sonication times (30, 45, 75, and 105 min) on particle size and morphology to determine the optimal duration and also compared significant properties of the Fe3O4 NPs in details. XRD confirmed the cubic spinel structure of magnetite. FTIR elucidated surface absorption characteristics, and UV-spectroscopy determined electronic transitions and indicated a minimum absorption wavelength of 224 nm. EDX provided elemental composition information, while TEM showed that the nanoparticles were most uniform and cubic at 75 min. The size of the Fe3O4 NPs was controlled in the range from 42.13 to 74.87 nm based on the different time periods used in this synthesis process. The magnetization value was found to be particle size dependent which was studied by vibrating sample magnetometer (VSM). A high magnetization value of 48.99 emu/g was obtained for the Fe3O4 NPs sample sonicated for 75 min. The integration of these techniques, along with particle size analysis, enabled a comprehensive understanding of the synthesized nanoparticles and considered them as prospective materials for several applications.
提出了一种高效、快速、环保的超声辐照法制备高结晶、粒径均匀的单分散磁铁矿纳米立方的方法。以一种经济无毒的金属盐(FeSO4.7H2O)为原料合成纳米磁铁矿。该研究考察了超声时间(30、45、75和105分钟)对颗粒大小和形貌的影响,以确定最佳时间,并详细比较了Fe3O4 NPs的重要性能。XRD证实了磁铁矿的立方尖晶石结构。FTIR分析了其表面吸收特性,紫外光谱分析了其电子跃迁,发现其最小吸收波长为224 nm。EDX提供了元素组成信息,而TEM显示纳米颗粒在75 min时最为均匀和立方。根据合成过程中使用的不同时间周期,Fe3O4纳米颗粒的尺寸被控制在42.13 ~ 74.87 nm范围内。用振动样品磁强计(VSM)对磁化值进行了研究,发现磁化值与粒径有关。经过75分钟超声处理的Fe3O4 NPs样品获得了48.99 emu/g的高磁化值。这些技术的集成以及粒度分析使人们能够全面了解合成的纳米颗粒,并认为它们是几种应用前景广阔的材料。
{"title":"Synthesis and optimization of cubic shaped magnetite nanoparticles by one-step ultrasound irradiation process","authors":"Md. Nasir Uddin ,&nbsp;Shamsun Alam ,&nbsp;Harinarayan Das","doi":"10.1016/j.ssc.2024.115772","DOIUrl":"10.1016/j.ssc.2024.115772","url":null,"abstract":"<div><div>An effective and speedy environmentally friendly method of ultrasonic irradiation was developed to synthesize highly crystalline monodisperse magnetite nanocubes with uniform particle size. To synthesize magnetite nanocubes, a cost-effective and non-toxic metal salt (FeSO<sub>4</sub>.7H<sub>2</sub>O) was used as reactant. The study examined the impact of sonication times (30, 45, 75, and 105 min) on particle size and morphology to determine the optimal duration and also compared significant properties of the Fe<sub>3</sub>O<sub>4</sub> NPs in details. XRD confirmed the cubic spinel structure of magnetite. FTIR elucidated surface absorption characteristics, and UV-spectroscopy determined electronic transitions and indicated a minimum absorption wavelength of 224 nm. EDX provided elemental composition information, while TEM showed that the nanoparticles were most uniform and cubic at 75 min. The size of the Fe<sub>3</sub>O<sub>4</sub> NPs was controlled in the range from 42.13 to 74.87 nm based on the different time periods used in this synthesis process. The magnetization value was found to be particle size dependent which was studied by vibrating sample magnetometer (VSM). A high magnetization value of 48.99 emu/g was obtained for the Fe<sub>3</sub>O<sub>4</sub> NPs sample sonicated for 75 min. The integration of these techniques, along with particle size analysis, enabled a comprehensive understanding of the synthesized nanoparticles and considered them as prospective materials for several applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115772"},"PeriodicalIF":2.1,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of Al doping on the magnetic, magneto-structural, and magnetocaloric properties of Ni-Mn-In Heusler alloys Al掺杂对Ni-Mn-In Heusler合金磁性、磁结构和磁热性能的影响
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-26 DOI: 10.1016/j.ssc.2024.115767
Milad Arman , Farzad Shahri , Reza Gholamipour , Sajad Sohrabi
The present study aimed at investigating the effect of Al doping (0–1.5 at. %) on the magnetic, magneto-structural, and magnetocaloric properties of the Ni50Mn34In16 Heusler alloy with diameters of 2 mm prepared using a suction-casting technique. X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), and magnetic force microscopy (MFM) were employed to identify the structure, microstructure, and magnetic domain distribution of the samples. Also, phase transformation behavior was characterized using differential scanning calorimetry (DSC) across a temperature range of 200–350 K. A SQUID Quantum Design MPMS®3 was employed to evaluate the thermo-magnetic properties of the samples during heating and cooling cycles between 175 and 375 K under a constant magnetic field of 2 T. Finally, A cryostat-equipped vibrating sample magnetometer (VSM) was used to analyze the magnetic and magnetocaloric properties around the magneto-structural and magnetic phase transition temperature, up to a magnetic field of 1.75 T. Based on the results obtained, it was shown that doping 0.5 at. % Al increases magnetization, magnetic entropy change (ΔSM) and adiabatic temperature change (ΔTad) to 79 emu/g, 3.86 J/kg.K, and 1.14 K respectively, which can be attributed to the pre-martensitic phase transformation. However, by further Al substitution up to 1.5 at. %, the magneto-structural transformation temperatures shift toward higher values, while magnetization, ΔSM, and ΔTad decrease.
本研究旨在探讨Al掺杂(0-1.5 at)的影响。采用吸铸技术制备了直径为2mm的Ni50Mn34In16 Heusler合金,并对其磁性、磁结构和磁热性能进行了研究。采用x射线衍射(XRD)、场发射扫描电镜(FE-SEM)和磁力显微镜(MFM)对样品的结构、微观结构和磁畴分布进行了表征。此外,用差示扫描量热法(DSC)在200-350 K的温度范围内表征了相变行为。鱿鱼量子设计mpm®3来评估样品的热磁特性在加热和冷却周期之间的恒定磁场下175和375 K 2 t .最后,cryostat-equipped振动样品磁强计(VSM)被用来分析magneto-structural周围的磁场和磁致热的特性和磁相变温度,磁场的1.75 t .根据获得的结果,结果表明,掺杂0.5。Al增加磁化强度,磁熵变化(ΔSM)和绝热温度变化(ΔTad),达到79 emu/g, 3.86 J/kg。K和1.14 K,可归因于马氏体前相变。然而,通过进一步的Al取代高达1.5 at。%时,磁结构转变温度向较高值移动,磁化强度、ΔSM和ΔTad减小。
{"title":"Effect of Al doping on the magnetic, magneto-structural, and magnetocaloric properties of Ni-Mn-In Heusler alloys","authors":"Milad Arman ,&nbsp;Farzad Shahri ,&nbsp;Reza Gholamipour ,&nbsp;Sajad Sohrabi","doi":"10.1016/j.ssc.2024.115767","DOIUrl":"10.1016/j.ssc.2024.115767","url":null,"abstract":"<div><div>The present study aimed at investigating the effect of Al doping (0–1.5 at. %) on the magnetic, magneto-structural, and magnetocaloric properties of the Ni<sub>50</sub>Mn<sub>34</sub>In<sub>16</sub> Heusler alloy with diameters of 2 mm prepared using a suction-casting technique. X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), and magnetic force microscopy (MFM) were employed to identify the structure, microstructure, and magnetic domain distribution of the samples. Also, phase transformation behavior was characterized using differential scanning calorimetry (DSC) across a temperature range of 200–350 K. A SQUID Quantum Design MPMS®3 was employed to evaluate the thermo-magnetic properties of the samples during heating and cooling cycles between 175 and 375 K under a constant magnetic field of 2 T. Finally, A cryostat-equipped vibrating sample magnetometer (VSM) was used to analyze the magnetic and magnetocaloric properties around the magneto-structural and magnetic phase transition temperature, up to a magnetic field of 1.75 T. Based on the results obtained, it was shown that doping 0.5 at. % Al increases magnetization, magnetic entropy change (<span><math><mrow><mrow><mo>Δ</mo><msub><mi>S</mi><mi>M</mi></msub></mrow><mo>)</mo></mrow></math></span> and adiabatic temperature change (<span><math><mrow><mrow><mo>Δ</mo><msub><mi>T</mi><mrow><mi>a</mi><mi>d</mi></mrow></msub></mrow><mo>)</mo></mrow></math></span> to 79 emu/g, 3.86 J/kg.K, and 1.14 K respectively, which can be attributed to the pre-martensitic phase transformation. However, by further Al substitution up to 1.5 at. %, the magneto-structural transformation temperatures shift toward higher values, while magnetization, <span><math><mrow><mo>Δ</mo><msub><mi>S</mi><mi>M</mi></msub></mrow></math></span>, and <span><math><mrow><mo>Δ</mo><msub><mi>T</mi><mrow><mi>a</mi><mi>d</mi></mrow></msub></mrow></math></span> decrease.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115767"},"PeriodicalIF":2.1,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Magnetic property of CuTa2-xSbxO6 CuTa2-xSbxO6的磁性能
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-26 DOI: 10.1016/j.ssc.2024.115768
Tadeusz Groń , Marcin Fijałkowski , Grażyna Dąbrowska , Elżbieta Filipek , Bogdan Sawicki , Piotr Urbanowicz
An insulating solid solution with the general formula CuTa2-xSbxO6and a limited range of homogeneity (0 ≤ x ≤ 0.5), synthesized in a high-temperature solid state reaction, was subjected to magnetic studies due to the presence of a temperature-independent contribution to the magnetic susceptibility. For this purpose, the magnetic susceptibility (χ) and the magnetic isotherm (M) were measured. From the temperature dependence of the χT product, the temperature independent Van Vlecks magnetic susceptibility, χ0, was estimated. This value was then subtracted from the measured magnetic susceptibility, χ, yielding the magnetic parameters of the solid solution, which were consistent with the tabulated values.
在高温固相反应中合成了一种通式为cuta2 - xsbxo6且均匀性范围有限(0≤x≤0.5)的绝缘固溶体,由于磁化率与温度无关,因此对其进行了磁性研究。为此,测量了磁化率(χ)和磁等温线(M)。根据χT积与温度的相关性,估计出与温度无关的Van Vleck磁化率χ0。然后将该值从测量的磁化率χ中减去,得到与表中值一致的固溶体的磁性参数。
{"title":"Magnetic property of CuTa2-xSbxO6","authors":"Tadeusz Groń ,&nbsp;Marcin Fijałkowski ,&nbsp;Grażyna Dąbrowska ,&nbsp;Elżbieta Filipek ,&nbsp;Bogdan Sawicki ,&nbsp;Piotr Urbanowicz","doi":"10.1016/j.ssc.2024.115768","DOIUrl":"10.1016/j.ssc.2024.115768","url":null,"abstract":"<div><div>An insulating solid solution with the general formula CuTa<sub>2-x</sub>Sb<sub>x</sub>O<sub>6</sub>and a limited range of homogeneity (0 ≤ x ≤ 0.5), synthesized in a high-temperature solid state reaction, was subjected to magnetic studies due to the presence of a temperature-independent contribution to the magnetic susceptibility. For this purpose, the magnetic susceptibility (χ) and the magnetic isotherm (M) were measured. From the temperature dependence of the χT product, the temperature independent Van Vlecks magnetic susceptibility, χ<sub>0</sub>, was estimated. This value was then subtracted from the measured magnetic susceptibility, χ, yielding the magnetic parameters of the solid solution, which were consistent with the tabulated values.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115768"},"PeriodicalIF":2.1,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759063","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The effects of Cobalt doping on the structural, electronic, magnetic, and thermodynamic characteristics of the L10-FeNi alloy: First-principle calculations 钴掺杂对L10-FeNi合金结构、电子、磁性和热力学特性的影响:第一性原理计算
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-11-26 DOI: 10.1016/j.ssc.2024.115769
Zineb Zine , Nassima Meftah , Bahmed Daoudi , Faical chemam
This study conducts a computational analysis employing density functional theory (DFT) to investigate the effects of Cobalt doping as substitutional defects on the structural, electronic, magnetic, and thermodynamic characteristics of the L 10 FeNi alloy. The aim of this study was to explore their potential applications as alternatives to rare-earth permanent magnets. Two types of substitutional Co-doping (ONi/OFe) in the Ni/Fe-site of the parent alloy have been investigated. The computed formation energy indicates that the incorporation of cobalt defects increases the structural stability of tetragonally distorted L10FeNi via Co-doping. The results we obtained demonstrate that the FeNi:Co (ONi) in the L10-structure has a large enhancement in magnetic moments and saturation magnetization (Ms), whereas for the FeNi:Co (OFe), has a small reduction in Ms. Furthermore, reducing the concentration of cobalt in L10 FeNi:Co alloys is advantageous in diminishing the volumetric thermal expansion coefficient, consequently lowering the Debye temperature and weakening atom interactions. Therefore, Co-substituted FeNi alloys hold promise as potential candidates for rare-earth-free permanent magnets.
本研究采用密度泛函理论(DFT)进行计算分析,研究钴掺杂作为取代缺陷对l10−FeNi合金结构、电子、磁性和热力学特性的影响。本研究的目的是探索它们作为稀土永磁体替代品的潜在应用。研究了母合金Ni/ fe位上的两种取代共掺杂(ONi/OFe)。计算的形成能表明,钴缺陷的掺入提高了共掺杂L10FeNi的结构稳定性。结果表明,FeNi:Co (ONi)在L10结构中的磁矩和饱和磁化强度(Ms)有较大的增强,而FeNi:Co (OFe)的Ms有较小的降低。此外,降低L10 FeNi:Co合金中钴的浓度有利于减小体积热膨胀系数,从而降低Debye温度,减弱原子相互作用。因此,共取代FeNi合金有望成为无稀土永磁体的潜在候选材料。
{"title":"The effects of Cobalt doping on the structural, electronic, magnetic, and thermodynamic characteristics of the L10-FeNi alloy: First-principle calculations","authors":"Zineb Zine ,&nbsp;Nassima Meftah ,&nbsp;Bahmed Daoudi ,&nbsp;Faical chemam","doi":"10.1016/j.ssc.2024.115769","DOIUrl":"10.1016/j.ssc.2024.115769","url":null,"abstract":"<div><div>This study conducts a computational analysis employing density functional theory (DFT) to investigate the effects of Cobalt doping as substitutional defects on the structural, electronic, magnetic, and thermodynamic characteristics of the L <span><math><mrow><msub><mn>1</mn><mn>0</mn></msub><mo>−</mo></mrow></math></span> FeNi alloy. The aim of this study was to explore their potential applications as alternatives to rare-earth permanent magnets. Two types of substitutional Co-doping (O<sub>Ni</sub>/O<sub>Fe</sub>) in the Ni/Fe-site of the parent alloy have been investigated. The computed formation energy indicates that the incorporation of cobalt defects increases the structural stability of tetragonally distorted L<sub>10</sub>FeNi via Co-doping. The results we obtained demonstrate that the FeNi:Co (O<sub>Ni</sub>) in the L<sub>10</sub>-structure has a large enhancement in magnetic moments and saturation magnetization (M<sub>s</sub>), whereas for the FeNi:Co (O<sub>Fe</sub>), has a small reduction in M<sub>s</sub>. Furthermore, reducing the concentration of cobalt in L<sub>10</sub> FeNi:Co alloys is advantageous in diminishing the volumetric thermal expansion coefficient, consequently lowering the Debye temperature and weakening atom interactions. Therefore, Co-substituted FeNi alloys hold promise as potential candidates for rare-earth-free permanent magnets.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115769"},"PeriodicalIF":2.1,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747453","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
期刊
Solid State Communications
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1