DFT output files for "Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite"
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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.
提供机构：
figshare
创建时间：
2019-11-01
