Abstract
The pressure induced structural phase transition and elastic properties of lutatium monopnictides LuX (X = N, P, Bi) have been studied using the first principles density functional theory within the generalized gradient approximation. The present work indicates that there is a structural phase transition from their ambient NaCl‐ (B1) structure to CsCl‐ (B2) structure at 299, 105 and 27 GPa along with the volume collapse of 4.7, 6.8 and 7.0%, respectively. Structural parameters like lattice constant (a0), bulk modulus (B) and pressure derivatives of bulk moduli (B′) are presented. We also report the second order elastic constants for these compounds.
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