Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF₃ (X = K, Rb, Cs) cubic perovskites

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• 作者：Li Li^a ; ^b ; Y.-J. Wang^a ; ^b ; D.-X. Liu^a ; C.-G. Ma^a ; M.G. Brik^a ; ^c ; ^d ; ^{mikhail.brik@ut.ee} ; A. Suchocki^a ; ^b ; ^e ; M. Piasecki^d ; A.H. Reshak^f ; ^g
• 关键词：Perovskites ; ab initio calculations ; Electronic structure ; Elastic and thermodynamic properties
• 刊名：Materials Chemistry and Physics
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：188
• 期：Complete
• 页码：39-48
• 全文大小：2221 K
• 卷排序：188

文摘

Three cubic perovskites XCaF3 (X = K, Rb, Cs) were studied by ab initio methods. Systematic variation of physical properties with the first cation change was traced. Pressure effects on physical properties were calculated and modeled. Debye temperature and Grüneisen constant for all materials were calculated for the first time. Elastic anisotropy was visualized by plotting Young moduli directional dependences.