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, Chunfang Wu, Yingdi Liu, Tiening Wang, Xuegang Zhu, Jinhua Li, 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}
We have investigated the magnetic and magnetocaloric properties of geometrically frustrated rare-earth indium oxide, GdInO, by magnetization and heat capacity measurements. It is found that the spin moments of Gd 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 ion calculated from the CW fit (/Gd) is very close to the theoretical value for =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 = 7 T. The large values of magnetocaloric parameters along with negligible hysteresis loss suggest that GdInO could be considered as a potential candidate for magnetic refrigeration at low temperature.
{"title":"Magnetocaloric effect in geometrically frustrated GdInO3","authors":"Tamal Roy , Prosenjit Sarkar , Prabhat Mandal , 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}
Pub Date : 2024-12-02DOI: 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 , Nursultan E. Sagatov , Maksim V. Banaev , Pavel N. Gavryushkin","doi":"10.1016/j.ssc.2024.115764","DOIUrl":"10.1016/j.ssc.2024.115764","url":null,"abstract":"<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 ","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}
Pub Date : 2024-11-30DOI: 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.
{"title":"(MgO)42 nanocluster: A UV active magic cluster in the (MgO)6n (n = 1–9) series under DFT investigation","authors":"Bijal R. Mehta , Esha V. Shah , Sutapa Mondal Roy , 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}
Pub Date : 2024-11-30DOI: 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 , Wenjun Yang , Xing Xu , Yalan Tan , Tiefeng Yang , Gangyu Liu , Dachen Yang , Yalin Li , Yipeng Zhao , Honglai Li , Liang Ma , Binbin Xiao , 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}
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 , Kulwinder Kaur , Megha Goyal , Yuhit Gupta , Aadil Fayaz Wani , 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}
Pub Date : 2024-11-29DOI: 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.
{"title":"Synthesis and optimization of cubic shaped magnetite nanoparticles by one-step ultrasound irradiation process","authors":"Md. Nasir Uddin , Shamsun Alam , 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}
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 ( and adiabatic temperature change ( 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, , and 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 , Farzad Shahri , Reza Gholamipour , 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}
Pub Date : 2024-11-26DOI: 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.
{"title":"Magnetic property of CuTa2-xSbxO6","authors":"Tadeusz Groń , Marcin Fijałkowski , Grażyna Dąbrowska , Elżbieta Filipek , Bogdan Sawicki , 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}
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 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.
{"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 , Nassima Meftah , Bahmed Daoudi , 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}
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