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• W2076324462 startingPage "398" @default.
• W2076324462 abstract "In this work, we present a study of the structural, elastic and electronic properties of the cubic antiperovskites XNMg3 (X = P, As, Sb and Bi) using the full-potential augmented plane wave plus local orbital (FP-LAPW + lo) within the generalized gradient approximation based on PBEsol, Perdew 2008 functional. We determined the lattice parameters, the bulk modulus B and their pressure derivative B′. In addition, the elastic properties such as elastic constants (C11, C12 and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. For the band structure, density of states and charge density the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations." @default.
• W2076324462 created "2016-06-24" @default.
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• W2076324462 date "2013-11-01" @default.
• W2076324462 modified "2023-10-06" @default.
• W2076324462 title "First-principles study of XNMg3 (X=P, As, Sb and Bi) antiperovskite compounds" @default.
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• W2076324462 doi "https://doi.org/10.1016/j.jallcom.2013.06.003" @default.
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