H. J. Hou, Su Fan, H. Y. Wang, W. X. Chen, X. W. Lu, S. R. Zhang, L. Xie
{"title":"Study of electronic structure, elastic and thermodynamic properties of Cu2MgSnS4 under different pressures","authors":"H. J. Hou, Su Fan, H. Y. Wang, W. X. Chen, X. W. Lu, S. R. Zhang, L. Xie","doi":"10.15251/cl.2024.212.189","DOIUrl":null,"url":null,"abstract":"The electronic structure, elastic and thermodynamic properties of Cu2MgSnS4 was studied based on density functional theory (DFT). The results show that Cu2MgSnS4 is a direct bandgap semiconductor. The B/G of Cu2MgSnS4 is greater than 1.75, indicating that Cu2MgSnS4 is a ductile material. Through the study of thermodynamic properties, it is found that the temperature increases, the bulk modulus B and Debye temperature Θ decrease, while the heat capacity CV, entropy S, Grüneisen constant γ and thermal expansion coefficient α increase, and the heat capacity is close to the Dulong-Petit limit. As the pressure increases, the bulk modulus B, Debye temperature Θ increases, while the entropy S, Grüneisen constant γ and heat capacity CV decrease.","PeriodicalId":9710,"journal":{"name":"Chalcogenide Letters","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chalcogenide Letters","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.15251/cl.2024.212.189","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The electronic structure, elastic and thermodynamic properties of Cu2MgSnS4 was studied based on density functional theory (DFT). The results show that Cu2MgSnS4 is a direct bandgap semiconductor. The B/G of Cu2MgSnS4 is greater than 1.75, indicating that Cu2MgSnS4 is a ductile material. Through the study of thermodynamic properties, it is found that the temperature increases, the bulk modulus B and Debye temperature Θ decrease, while the heat capacity CV, entropy S, Grüneisen constant γ and thermal expansion coefficient α increase, and the heat capacity is close to the Dulong-Petit limit. As the pressure increases, the bulk modulus B, Debye temperature Θ increases, while the entropy S, Grüneisen constant γ and heat capacity CV decrease.
期刊介绍:
Chalcogenide Letters (CHL) has the aim to publish rapidly papers in chalcogenide field of research and
appears with twelve issues per year. The journal is open to letters, short communications and breakings news
inserted as Short Notes, in the field of chalcogenide materials either amorphous or crystalline. Short papers in
structure, properties and applications, as well as those covering special properties in nano-structured
chalcogenides are admitted.