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Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

✍ Scribed by Xudong Zhang; Shanyu Quan; Caihong Ying; Zhijie Li

Book ID
113915520
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
477 KB
Volume
151
Category
Article
ISSN
0038-1098

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The structural and electronic properties of X 3 As 4 (X ΒΌ C, Si, Ge and Sn) compounds were investigated using density functional theory (DFT) calculations. We employed both the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total