DFT output files for "Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite"

Output files for density functional theory (DFT) calculations performed using CASTEP v.7.0.1 on Ca2-xSrxMnO4, Ca2-xSrxGeO4, Ca2Mn1-y'Tcy'O4, Ca2Ge1-y''Sny''O4 and Ca2TiO4 Ruddlesden-Popper oxides. When stable, the I4/mmm, I41acd and Pbca phases of each compound are simulated. Solid solutions are modelled using the virtual crystal approximation (VCA). Structural relaxation was performed on all compounds with deformations required to compute phonons and elastic compliances performed on selected compounds.

本数据集为使用CASTEP v7.0.1软件完成的密度泛函理论（DFT）计算输出文件，计算对象为Ca₂₋ₓSrₓMnO₄、Ca₂₋ₓSrₓGeO₄、Ca₂Mn₁₋ᵧT'ᵧ'O₄、Ca₂Ge₁₋ᵧ''Snᵧ''O₄及Ca₂TiO₄五类卢德尔斯登-波珀（Ruddlesden-Popper）氧化物。针对每种化合物的稳定相，分别模拟了I4/mmm、I4₁acd与Pbca三种空间群结构。固溶体采用虚拟晶体近似（VCA）进行建模。本研究对所有化合物完成了结构弛豫，并针对选定化合物开展了用于计算声子与弹性柔度所需的形变模拟。