Pub Date : 2025-12-12DOI: 10.1016/j.ssc.2025.116283
Benhu Zhou , Benliang Zhou
We study the mechanism of the point impurity scattering in the Dirac semimetal (DSM). By adopting the Green’s function combined the -matrix approximation, we calculate the local density of states (LDOS) in the momentum and real spaces near the point impurity. We find that the pattern of the LDOS in the momentum space well reflects the shape of the Fermi surface. It appears one concentric contour located at the center, corresponding to the largest scattering on the Fermi surface. The LDOS oscillations in the real space is evaluated numerically and analytically to certain extent to better understand the physical mechanisms, respectively, with the well agreement of the results from both methods. The LDOS oscillations can be well fitted by a power-law decay envelop function, consistent with that observed in graphene with the semimetallic phase, attributed from the similar linear dispersion. Our findings can be tested by the scanning tunneling microscope in experiment, also provide a deeper understanding of the DSM.
{"title":"Friedel oscillations induced by point impurity in Dirac semimetal","authors":"Benhu Zhou , Benliang Zhou","doi":"10.1016/j.ssc.2025.116283","DOIUrl":"10.1016/j.ssc.2025.116283","url":null,"abstract":"<div><div>We study the mechanism of the point impurity scattering in the Dirac semimetal (DSM). By adopting the Green’s function combined the <span><math><mi>T</mi></math></span>-matrix approximation, we calculate the local density of states (LDOS) in the momentum and real spaces near the point impurity. We find that the pattern of the LDOS in the momentum space well reflects the shape of the Fermi surface. It appears one concentric contour located at the center, corresponding to the largest scattering on the Fermi surface. The LDOS oscillations in the real space is evaluated numerically and analytically to certain extent to better understand the physical mechanisms, respectively, with the well agreement of the results from both methods. The LDOS oscillations can be well fitted by a <span><math><msup><mrow><mi>x</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> power-law decay envelop function, consistent with that observed in graphene with the semimetallic phase, attributed from the similar linear dispersion. Our findings can be tested by the scanning tunneling microscope in experiment, also provide a deeper understanding of the DSM.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116283"},"PeriodicalIF":2.4,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748819","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 : 2025-12-09DOI: 10.1016/j.ssc.2025.116278
Yipeng Xiao , Qiubo Hu , Yudi Fan , Yuke Meng , Bingxu Huo , Shuang Liu , Wenbo Luo , Fengzi Zhou , Hao Li , Zhiyu Min , Xiaofei Wang
In this study, 82NaNbO3-18CaTiO3-xwt%MnO2 lead-free ceramics were prepared using the traditional solid-state method. The effects of different MnO2 doping levels (x = 0, 1, 2, 3) on the phase structure, microstructure, and dielectric properties of the materials were systematically investigated. The XRD analysis indicated that all samples displayed a stable perovskite structure and no secondary phase was detected, and Rietveld refinement analysis showed good fits for all samples, with GoF less than 2. As the amount of MnO2 doping increases, the diffraction peak shifts towards a smaller angle, suggesting that Mn2+/Mn3+ substitutes for B-site ions, resulting in lattice expansion. The SEM results indicate that doping with MnO2 significantly inhibits grain growth, and the average grain size decreases to 3.3 μm at x = 3, which is attributed to excessive MnO2 hindering grain boundary migration at grain boundaries. The dielectric properties tests indicate that εr and tanδ can be tuned by doping with MnO2, and the sample with x = 1 exhibits excellent temperature stability. In order to further analyze the dielectric properties of the samples, the electrical modulus (M") results showed a relaxation phenomenon, and the activation energy (Ea) was calculated by Arrhenius relationship. It was found that the change in the Ea value may be closely related to the OVs compensation mechanism. The existence of OVs was further confirmed by XPS analysis and its relationship with the MnO2 doping content was explained. Impedance measurements indicate that doping with MnO2 significantly improves the insulation performance of the material. The Ea was calculated, and the reasons for its variation were discussed. This study provides an experimental reference for the optimization of dielectric properties and defect regulation of lead-free antiferroelectric ceramic materials.
{"title":"The effects of MnO2 doping on the structure, dielectric properties and oxygen vacancies of 82NaNbO3-18CaTiO3 lead-free ceramics","authors":"Yipeng Xiao , Qiubo Hu , Yudi Fan , Yuke Meng , Bingxu Huo , Shuang Liu , Wenbo Luo , Fengzi Zhou , Hao Li , Zhiyu Min , Xiaofei Wang","doi":"10.1016/j.ssc.2025.116278","DOIUrl":"10.1016/j.ssc.2025.116278","url":null,"abstract":"<div><div>In this study, 82NaNbO<sub>3</sub>-18CaTiO<sub>3</sub>-xwt%MnO<sub>2</sub> lead-free ceramics were prepared using the traditional solid-state method. The effects of different MnO<sub>2</sub> doping levels (x = 0, 1, 2, 3) on the phase structure, microstructure, and dielectric properties of the materials were systematically investigated. The XRD analysis indicated that all samples displayed a stable perovskite structure and no secondary phase was detected, and Rietveld refinement analysis showed good fits for all samples, with GoF less than 2. As the amount of MnO<sub>2</sub> doping increases, the diffraction peak shifts towards a smaller angle, suggesting that Mn<sup>2+</sup>/Mn<sup>3+</sup> substitutes for B-site ions, resulting in lattice expansion. The SEM results indicate that doping with MnO<sub>2</sub> significantly inhibits grain growth, and the average grain size decreases to 3.3 μm at x = 3, which is attributed to excessive MnO<sub>2</sub> hindering grain boundary migration at grain boundaries. The dielectric properties tests indicate that ε<sub>r</sub> and tanδ can be tuned by doping with MnO<sub>2</sub>, and the sample with x = 1 exhibits excellent temperature stability. In order to further analyze the dielectric properties of the samples, the electrical modulus (M\") results showed a relaxation phenomenon, and the activation energy (E<sub>a</sub>) was calculated by Arrhenius relationship. It was found that the change in the E<sub>a</sub> value may be closely related to the OVs compensation mechanism. The existence of OVs was further confirmed by XPS analysis and its relationship with the MnO<sub>2</sub> doping content was explained. Impedance measurements indicate that doping with MnO<sub>2</sub> significantly improves the insulation performance of the material. The E<sub>a</sub> was calculated, and the reasons for its variation were discussed. This study provides an experimental reference for the optimization of dielectric properties and defect regulation of lead-free antiferroelectric ceramic materials.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116278"},"PeriodicalIF":2.4,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748818","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 : 2025-12-05DOI: 10.1016/j.ssc.2025.116276
Mustafa Bohra, Mikhail Zubkov
We investigate the interplay of chiral anomaly and dissipation in one-dimensional Dirac semimetal. For definiteness we consider the Su–Schrieffer–Heeger (SSH) model, which on the language of lattice field theory represents 1 D Wilson fermions. We employ the non-equilibrium Keldysh Green function formalism, and calculate the chiral imbalance and electric conductivity in the presence of energy dissipation, revealing how these observables are connected to the chiral anomaly. By systematically incorporating dissipation effects into the Keldysh framework, we demonstrate how the anomaly-induced contributions manifest in both axial charge density and electric current.
{"title":"Relation between chiral anomaly and electric transport in 1D Dirac semimetal","authors":"Mustafa Bohra, Mikhail Zubkov","doi":"10.1016/j.ssc.2025.116276","DOIUrl":"10.1016/j.ssc.2025.116276","url":null,"abstract":"<div><div>We investigate the interplay of chiral anomaly and dissipation in one-dimensional Dirac semimetal. For definiteness we consider the Su–Schrieffer–Heeger (SSH) model, which on the language of lattice field theory represents 1 D Wilson fermions. We employ the non-equilibrium Keldysh Green function formalism, and calculate the chiral imbalance and electric conductivity in the presence of energy dissipation, revealing how these observables are connected to the chiral anomaly. By systematically incorporating dissipation effects into the Keldysh framework, we demonstrate how the anomaly-induced contributions manifest in both axial charge density and electric current.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116276"},"PeriodicalIF":2.4,"publicationDate":"2025-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748817","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 : 2025-12-04DOI: 10.1016/j.ssc.2025.116275
Terufumi Yokota
The mean-field 10-state Potts glass model is studied focusing attention on the formation of metastable glassy states by rapid quenching Monte Carlo simulations. Metastable glassy state can be obtained by the rapid quenching in the model with a ferromagnetic interaction , in which the ferromagnetic state is the equilibrium ordered state. For a smaller value of , the system changes from a paramagnetic state to the ferromagnetic one and makes another change to a glassy state by annealing. For an even smaller value of , the glassy state changes to another glassy state at a lower temperature.
{"title":"Glassy states by rapid quenching in a mean-field Potts glass model","authors":"Terufumi Yokota","doi":"10.1016/j.ssc.2025.116275","DOIUrl":"10.1016/j.ssc.2025.116275","url":null,"abstract":"<div><div>The mean-field 10-state Potts glass model is studied focusing attention on the formation of metastable glassy states by rapid quenching Monte Carlo simulations. Metastable glassy state can be obtained by the rapid quenching in the model with a ferromagnetic interaction <span><math><msub><mrow><mi>J</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span>, in which the ferromagnetic state is the equilibrium ordered state. For a smaller value of <span><math><msub><mrow><mi>J</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span>, the system changes from a paramagnetic state to the ferromagnetic one and makes another change to a glassy state by annealing. For an even smaller value of <span><math><msub><mrow><mi>J</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span>, the glassy state changes to another glassy state at a lower temperature.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116275"},"PeriodicalIF":2.4,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692264","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 : 2025-12-03DOI: 10.1016/j.ssc.2025.116272
Sandeep Kumar , Naveen Chandra Joshi , B.S. Rawat
Ferrites have many advanced magnetic and electronic properties and are also considered efficient electrode materials for supercapacitors and other energy storage devices. Ferrites and ferrite-based electrode materials have high specific capacitance, low synthetic cost, and easy availability. Copper ferrite (CuFe2O4) and its hybrid materials have received remarkable attention for their applications in energy storage devices. These materials have also been used in sensors, water purification, catalysis, and solar cells. In this study, we have used CuFe2O4/R-GO as electrode material for supercapacitors. Experimental results indicate that after incorporation of graphene, the specific capacitance of CuFe2O4 was found to be 746.6 F/g, and its cyclic stability was 90.8 % (under a 2-electrode system). The maximum specific capacitance of CuFe2O4/R-GO under a 2-electrode system was found to be 44.4 F/g at 2 A/g. The maximum energy and power densities of CuFe2O4/R-GO were evaluated to be 5.1 Wh/kg and 4492.8 W/kg, respectively.
铁氧体具有许多先进的磁性和电子特性，也被认为是超级电容器和其他储能装置的有效电极材料。铁氧体和铁氧体基电极材料具有比电容高、合成成本低、易于获得等优点。铜铁氧体（CuFe2O4）及其杂化材料在储能器件中的应用备受关注。这些材料也被用于传感器、水净化、催化和太阳能电池。在本研究中，我们使用CuFe2O4/R-GO作为超级电容器的电极材料。实验结果表明，加入石墨烯后，CuFe2O4的比电容为746.6 F/g，循环稳定性为90.8%（在双电极体系下）。在2电极体系下，CuFe2O4/R-GO在2 a /g时的最大比电容为44.4 F/g。CuFe2O4/R-GO的最大能量密度和功率密度分别为5.1 Wh/kg和4492.8 W/kg。
{"title":"Electrochemical study of highly efficient CuFe2O4/R-GO based electrode material","authors":"Sandeep Kumar , Naveen Chandra Joshi , B.S. Rawat","doi":"10.1016/j.ssc.2025.116272","DOIUrl":"10.1016/j.ssc.2025.116272","url":null,"abstract":"<div><div>Ferrites have many advanced magnetic and electronic properties and are also considered efficient electrode materials for supercapacitors and other energy storage devices. Ferrites and ferrite-based electrode materials have high specific capacitance, low synthetic cost, and easy availability. Copper ferrite (CuFe<sub>2</sub>O<sub>4</sub>) and its hybrid materials have received remarkable attention for their applications in energy storage devices. These materials have also been used in sensors, water purification, catalysis, and solar cells. In this study, we have used CuFe<sub>2</sub>O<sub>4</sub>/R-GO as electrode material for supercapacitors. Experimental results indicate that after incorporation of graphene, the specific capacitance of CuFe<sub>2</sub>O<sub>4</sub> was found to be 746.6 F/g, and its cyclic stability was 90.8 % (under a 2-electrode system). The maximum specific capacitance of CuFe<sub>2</sub>O<sub>4</sub>/R-GO under a 2-electrode system was found to be 44.4 F/g at 2 A/g. The maximum energy and power densities of CuFe<sub>2</sub>O<sub>4</sub>/R-GO were evaluated to be 5.1 Wh/kg and 4492.8 W/kg, respectively.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116272"},"PeriodicalIF":2.4,"publicationDate":"2025-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748816","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 : 2025-11-28DOI: 10.1016/j.ssc.2025.116260
A.L. Samgin
Proton hopping in perovskite oxides is considered from an effective-mass viewpoint in the context of reported experimental studies of lattice vibrations that mediate the polaron formation. The charge carrier then appears as a Holstein-type small proton polaron, for which a certain lattice vibration oscillation then behaves as an assist phonon and promotes the proton to the adjacent oxygen host. Polaron mass behavior is investigated with a system plus reservoir model which extends our previous investigations (A.L. Samgin, Solid State Commun. 152 (2012) 585). The mass enhancement factor, which unlike the standard Larsen effective mass equation for the Holstein electron accounts explicitly for temperature dependent coupling effects, appears to be inherent to the phonon-assisted proton hopping regime. The proposed approach offers the possibility to describe certain aspects of the interaction of protons with phonons important for determining transport properties of oxides at both low- and high-temperatures.
在晶格振动介导极化子形成的实验研究中，从有效质量的角度考虑了钙钛矿氧化物中的质子跳跃。电荷载流子以荷尔斯坦型小质子极化子的形式出现，其一定的晶格振动振荡充当辅助声子，并将质子促进到邻近的氧宿主。用系统加储层模型研究极化子质量行为，该模型扩展了我们之前的研究（A.L. Samgin, Solid State common . 152(2012) 585）。质量增强因子与荷尔斯坦电子的标准拉森有效质量方程不同，它明确地说明了温度依赖的耦合效应，似乎是声子辅助质子跳跃机制所固有的。提出的方法提供了描述质子与声子相互作用的某些方面的可能性，这对于确定氧化物在低温和高温下的输运性质很重要。
{"title":"Temperature dependent proton-phonon coupling in perovskite oxides","authors":"A.L. Samgin","doi":"10.1016/j.ssc.2025.116260","DOIUrl":"10.1016/j.ssc.2025.116260","url":null,"abstract":"<div><div>Proton hopping in perovskite oxides is considered from an effective-mass viewpoint in the context of reported experimental studies of lattice vibrations that mediate the polaron formation. The charge carrier then appears as a Holstein-type small proton polaron, for which a certain lattice vibration oscillation then behaves as an assist phonon and promotes the proton to the adjacent oxygen host. Polaron mass behavior is investigated with a system plus reservoir model which extends our previous investigations (A.L. Samgin, Solid State Commun. 152 (2012) 585). The mass enhancement factor, which unlike the standard Larsen effective mass equation for the Holstein electron accounts explicitly for temperature dependent coupling effects, appears to be inherent to the phonon-assisted proton hopping regime. The proposed approach offers the possibility to describe certain aspects of the interaction of protons with phonons important for determining transport properties of oxides at both low- and high-temperatures.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116260"},"PeriodicalIF":2.4,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145623188","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 : 2025-11-28DOI: 10.1016/j.ssc.2025.116265
A. Varaprasad , Rameeza Begum Sheik , Balakrishna Avula , Nageswara Rao Netinti , G. Chinna Ram , M. Gnana Kiran , Syed Inthiyaz , Malla Balakrishna , Anees A. Ansari
Here we reporting the structural, optical and magnetic properties changes occurred in orthoferrite of Yb1-xLaxFe1-xTixO3 (x = 0, 0.025 and 0.05) nanoparticles derived through sol-gel synthesis route, and tartaric acid used as a chelating agent. X-ray diffraction (XRD) analysis accompanied by Rietveld structure refinement established a single-phase of YbFeO3 (YbFO) orthorhombic crystal structure with Pnma space group. The X-ray photoelectron spectroscopy (XPS) studies revels that the concentration of oxygen vacancies was reduced from 24.12 to 20.32, with an increase of doping concentration from 0 to 5 mol% in YbFO matrix. The crystallite size was calculated using the Williamson-Hall (W-H) plots using XRD data and it was found to be decreasing crystallite size from 56 ± 5 nm to 36 ± 6 nm with an increase of doping and co-doping concentration from 0 to 5 mol% in YbFO matrix. An improved (∼1.5 time) magnetization value (saturation) was observed in 5 mol% doped and co-doped YbFO sample when compared to that of undoped YbFO sample, which indicates Fe3+–Fe3+ super-exchange interactions in the sample. Photocatalysis studies was also performed on these samples, and calculated rate constant for 5 mol% doped and co-doped YbFO nanomaterials was 0.0182 min−1 which is two times higher than that of pure YbFO nanomaterials (0.0089 min−1). These findings suggested that 5 mol% La doped and Ti co-doped nanomaterials could be a promising candidate for photocatalysis applications.
{"title":"Influence of La-Ti co-doping on structural, photocatalysis and magnetic performance of YbFeO3 nanoparticles derived from sol-gel method","authors":"A. Varaprasad , Rameeza Begum Sheik , Balakrishna Avula , Nageswara Rao Netinti , G. Chinna Ram , M. Gnana Kiran , Syed Inthiyaz , Malla Balakrishna , Anees A. Ansari","doi":"10.1016/j.ssc.2025.116265","DOIUrl":"10.1016/j.ssc.2025.116265","url":null,"abstract":"<div><div>Here we reporting the structural, optical and magnetic properties changes occurred in orthoferrite of Yb<sub>1-x</sub>La<sub>x</sub>Fe<sub>1-x</sub>Ti<sub>x</sub>O<sub>3</sub> (x = 0, 0.025 and 0.05) nanoparticles derived through sol-gel synthesis route, and tartaric acid used as a chelating agent. X-ray diffraction (XRD) analysis accompanied by Rietveld structure refinement established a single-phase of YbFeO<sub>3</sub> (YbFO) orthorhombic crystal structure with <em>Pnma</em> space group. The X-ray photoelectron spectroscopy (XPS) studies revels that the concentration of oxygen vacancies was reduced from 24.12 to 20.32, with an increase of doping concentration from 0 to 5 mol% in YbFO matrix. The crystallite size was calculated using the Williamson-Hall (W-H) plots using XRD data and it was found to be decreasing crystallite size from 56 ± 5 nm to 36 ± 6 nm with an increase of doping and co-doping concentration from 0 to 5 mol% in YbFO matrix. An improved (∼1.5 time) magnetization value (saturation) was observed in 5 mol% doped and co-doped YbFO sample when compared to that of undoped YbFO sample, which indicates Fe<sup>3+</sup>–Fe<sup>3+</sup> super-exchange interactions in the sample. Photocatalysis studies was also performed on these samples, and calculated rate constant for 5 mol% doped and co-doped YbFO nanomaterials was 0.0182 min<sup>−1</sup> which is two times higher than that of pure YbFO nanomaterials (0.0089 min<sup>−1</sup>). These findings suggested that 5 mol% La doped and Ti co-doped nanomaterials could be a promising candidate for photocatalysis applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116265"},"PeriodicalIF":2.4,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692262","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 : 2025-11-26DOI: 10.1016/j.ssc.2025.116264
Yury M. Basalaev , Ekaterina B. Duginova , Sofia A. Marinova
Using density functional theory (DFT) methods, we modeled the chalcopyrite crystal structure of five hypothetical LiMS2 crystals (M = B, Al, Ga, In, Tl). Equilibrium lattice parameters were determined, stability conditions were investigated, and elastic stiffness constants along with fundamental elastic moduli were calculated. Three-dimensional isosurfaces of Young's modulus and compressibility were constructed. Cauchy pressures, microhardness, Grüneisen parameter, Poisson's ratio, fracture toughness, and brittleness index were computed. Phonon and infrared (IR) spectra were obtained, and atomic contributions to vibrational modes of the studied crystals were analyzed. The comprehensive set of theoretical results indicates the feasibility of synthesizing and the stability of tetragonal LiMS2 crystals with the chalcopyrite lattice structure.
利用密度泛函理论（DFT）方法，模拟了五种假设的LiMS2晶体（M = B, Al, Ga, In, Tl）的黄铜矿晶体结构。确定了平衡晶格参数，研究了稳定条件，计算了弹性刚度常数和基本弹性模量。构造了杨氏模量和压缩率的三维等值面。计算了柯西压力、显微硬度、颗粒尼森参数、泊松比、断裂韧性和脆性指数。获得了声子和红外光谱，并分析了原子对所研究晶体振动模式的贡献。综合理论结果表明，合成具有黄铜矿晶格结构的四边形LiMS2晶体是可行的，且具有稳定性。
{"title":"First-principles study of properties of hypothetical chalcopyrite-structured disulfides","authors":"Yury M. Basalaev , Ekaterina B. Duginova , Sofia A. Marinova","doi":"10.1016/j.ssc.2025.116264","DOIUrl":"10.1016/j.ssc.2025.116264","url":null,"abstract":"<div><div>Using density functional theory (DFT) methods, we modeled the chalcopyrite crystal structure of five hypothetical Li<em>M</em>S<sub>2</sub> crystals (<em>M</em> = B, Al, Ga, In, Tl). Equilibrium lattice parameters were determined, stability conditions were investigated, and elastic stiffness constants along with fundamental elastic moduli were calculated. Three-dimensional isosurfaces of Young's modulus and compressibility were constructed. Cauchy pressures, microhardness, Grüneisen parameter, Poisson's ratio, fracture toughness, and brittleness index were computed. Phonon and infrared (IR) spectra were obtained, and atomic contributions to vibrational modes of the studied crystals were analyzed. The comprehensive set of theoretical results indicates the feasibility of synthesizing and the stability of tetragonal Li<em>M</em>S<sub>2</sub> crystals with the chalcopyrite lattice structure.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116264"},"PeriodicalIF":2.4,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145623189","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 : 2025-11-26DOI: 10.1016/j.ssc.2025.116263
Maksymilian Kuna , Mateusz Raczyński , Julia Kucharek , Takashi Taniguchi , Kenji Watanabe , Tomasz Kazimierczuk , Wojciech Pacuski , Piotr Kossacki
We report an experimental study of the magnetic-field dependence of the optically pumped valley polarization in an epitaxial tungsten diselenide (WSe2) monolayer grown by molecular-beam epitaxy (MBE) on a hexagonal boron nitride (hBN) substrate. Circularly polarized photoluminescence (PL) measurements reveal that applying a weak out-of-plane magnetic field, on the order of 0.1 T, dramatically increases the effectiveness of the optical orientation of the emission associated with defect-bound localized excitons. We compare the obtained results with the earlier studies on the reference exfoliated monolayers, discussing both qualitative similarity as well as quantitative differences. Our observations are further supplemented by the results of time-resolved PL measurements, which confirm the pseudospin relaxation time of approximately 25 ps, a value significantly shorter than the 100 ps previously reported for mechanically exfoliated samples.
{"title":"Magnetic field induced polarization enhancement in the photoluminescence of MBE-grown WSe2 layers","authors":"Maksymilian Kuna , Mateusz Raczyński , Julia Kucharek , Takashi Taniguchi , Kenji Watanabe , Tomasz Kazimierczuk , Wojciech Pacuski , Piotr Kossacki","doi":"10.1016/j.ssc.2025.116263","DOIUrl":"10.1016/j.ssc.2025.116263","url":null,"abstract":"<div><div>We report an experimental study of the magnetic-field dependence of the optically pumped valley polarization in an epitaxial tungsten diselenide (WSe<sub>2</sub>) monolayer grown by molecular-beam epitaxy (MBE) on a hexagonal boron nitride (hBN) substrate. Circularly polarized photoluminescence (PL) measurements reveal that applying a weak out-of-plane magnetic field, on the order of 0.1 T, dramatically increases the effectiveness of the optical orientation of the emission associated with defect-bound localized excitons. We compare the obtained results with the earlier studies on the reference exfoliated monolayers, discussing both qualitative similarity as well as quantitative differences. Our observations are further supplemented by the results of time-resolved PL measurements, which confirm the pseudospin relaxation time of approximately 25 ps, a value significantly shorter than the <span><math><mo>≈</mo></math></span>100 ps previously reported for mechanically exfoliated samples.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116263"},"PeriodicalIF":2.4,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692263","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 : 2025-11-26DOI: 10.1016/j.ssc.2025.116262
Shaleni Venkatesan , B. Shunmugapriya , V. Balasubramanian
A novel, plant-based synthesis route utilizing Tabernaemontana divaricata leaf extract has been successfully employed for the synthesis of copper oxide (CuO) nanoparticles. This eco-friendly approach leverages the biomolecular reducing capabilities of the leaf extract, yielding a sustainable, cost-effective, and environmentally benign method for CuO nanoparticle production, with potential applications in energy storage, biomedical devices, and beyond. These green-synthesized CuO nanoparticles exhibited a monoclinic crystal structure with enhanced crystallinity, as confirmed by powder X-ray diffraction (XRD) analysis. Field-emission scanning electron microscopy (FE-SEM) revealed a distinct clustered morphology, differing from the typical petal/flake structures of conventionally synthesized CuO. Notably, vibrating sample magnetometry (VSM) measurements showed a significant increase in magnetization (Ms = ∼1.714 emu/g), exceeding previously reported values. This enhancement is attributed to the combined effects of nanoscale dimensions and surface modifications induced by the plant extract, which collectively contribute to the improved magnetic properties. These superior magnetic properties make the green-synthesized CuO nanoparticles promising candidates for a wide range of applications.
{"title":"Eco-friendly synthesis of CuO nanoparticles with Tabernaemontana divaricata leaf extract: Impact on structural and magnetic properties for biomedical applications","authors":"Shaleni Venkatesan , B. Shunmugapriya , V. Balasubramanian","doi":"10.1016/j.ssc.2025.116262","DOIUrl":"10.1016/j.ssc.2025.116262","url":null,"abstract":"<div><div>A novel, plant-based synthesis route utilizing Tabernaemontana divaricata leaf extract has been successfully employed for the synthesis of copper oxide (CuO) nanoparticles. This eco-friendly approach leverages the biomolecular reducing capabilities of the leaf extract, yielding a sustainable, cost-effective, and environmentally benign method for CuO nanoparticle production, with potential applications in energy storage, biomedical devices, and beyond. These green-synthesized CuO nanoparticles exhibited a monoclinic crystal structure with enhanced crystallinity, as confirmed by powder X-ray diffraction (XRD) analysis. Field-emission scanning electron microscopy (FE-SEM) revealed a distinct clustered morphology, differing from the typical petal/flake structures of conventionally synthesized CuO. Notably, vibrating sample magnetometry (VSM) measurements showed a significant increase in magnetization (<em>Ms</em> = ∼1.714 emu/g), exceeding previously reported values. This enhancement is attributed to the combined effects of nanoscale dimensions and surface modifications induced by the plant extract, which collectively contribute to the improved magnetic properties. These superior magnetic properties make the green-synthesized CuO nanoparticles promising candidates for a wide range of applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"408 ","pages":"Article 116262"},"PeriodicalIF":2.4,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621824","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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