Abstract
We present the results of ab-initio study on the structural, elastic, thermodynamics, and electronic properties of the nonmagnetic Lanthanum nitride (LaN) using the plane-wave pseudopotential approach to the density-functional theory within the generalized-gradient approximation implemented in VASP (Viena Ab-initio Simulation Package). The calculated structural parameters (the lattice constant, bulk modulus, cohesive energy), the phase transition pressure from NaCl (B1) to CsCl (B2) phase, elastic constants, Zener anisotropy factor ( A), Poisson ratio ( ν), Young's modulus ( Y), Shear modulus ( C′), Debye temperature, and band structures are presented. The obtained results are compared with the available experimental and the other theoretical results.
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