Abstract

The structural phase transition properties of lutetium nitride (LuN) under high pressure have been investigated using full potential linear augmented plane wave plus local orbitals approach within the framework of density functional theory as implanted in the WIEN2k package. Generalized gradient approximation (GGA) is chosen for solving exchangecorrelation functional. The total energy has been optimized as a function of the unit cell volume in different phases. The equilibrium parameters like lattice constants (a), bulk modulus (B0) and its pressure derivative (B0’) and total energy (E0) are calculated and compared with earlier reported theoretical and experimental data. The calculated parameters are in good agreement with earlier reported experimental as well as theoretical results.

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