Abstract
We present first-principles calculations on the structural, elastic and high pressure properties of yttrium pnictide compounds, using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation. Results are given for lattice constant, bulk modulus and its pressure derivative. The pressure transition at which these compounds undergo structural phase transition from NaCl-type (B1) to CsCl-type (B2) structure is calculated and compared with previous calculations and available experimental data. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young’s modulus and Poisson’s ratio of the B1 phase for YN, YP, YAs and YSb compounds. We estimated the Debye temperature of these compounds from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of YN, YP, YAs and YSb compounds, and it still awaits experimental confirmation.
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