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• W2315040587 abstract "ABSTRACTThe structural, elastic and thermodynamic properties of the α (tetragonal) and β (orthorhombic) polymorphs of the Sr2GeN2 compound have been examined in detail using ab initio density functional theory pseudopotential plane-wave calculations. Apart the structural properties at the ambient conditions, all present reported results are predicted for the first time. The calculated equilibrium lattice parameters and inter-atomic bond-lengths of the considered polymorphs are in good agreement with the available experimental data. It is found that α-Sr2GeN2 is energetically more stable than β-Sr2GeN2. The two examined polymorphs are very similar in their crystal structures and have almost identical local environments. The single-crystal and polycrystalline elastic parameters and related properties – including elastic constants, bulk, shear and Young’s moduli, Poisson’s ratio, anisotropy indexes, Pugh’s criterion, elastic wave velocities and Debye temperature – have been predicted. Temperature and pressur..." @default.
• W2315040587 created "2016-06-24" @default.
• W2315040587 creator A5032936688 @default.
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• W2315040587 date "2016-04-02" @default.
• W2315040587 modified "2023-10-11" @default.
• W2315040587 title "Structural, elastic and thermodynamic properties of tetragonal and orthorhombic polymorphs of Sr₂GeN₂: an <i>ab initio</i> investigation" @default.
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• W2315040587 doi "https://doi.org/10.1080/08957959.2016.1167202" @default.
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