Abstract
Abstract First-principle calculations of structural, elastic and high pressure properties of antiperovskites XNBa 3 ( X =As, Sb) are performed, using the full-potential linear muffin-tin orbital (FP-LMTO) method. The local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus and its pressure derivatives. We have determined the elastic constants C 11 , C 12 and C 44 and their pressure dependence. We derived shear moduli, Young's modulus, Poisson's ratio and Lame's constants for ideal polycrystalline XNBa 3 aggregates. By analyzing the ratio of the bulk to shear moduli, we conclude that XNBa 3 compounds are brittle in nature. We estimated the Debye temperature of XNBa 3 from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of AsNBa 3 and SbNBa 3 compounds, and it still awaits experimental confirmation.
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