First-principle study of the physics properties of DO3–Mg3Nd compound under high pressure

Abstract

A theoretical investigation on the structural, phonon, elastic and thermodynamic properties of the DO3–Mg3Nd compound has been conducted through the first-principles calculations within the frame of the density functional theory (DFT) and the density functional perturbation theory (DFPT) in the VASP and PHONONPY code. We calculate the phonon spectrum and phonon density of states under different pressures and find that the DO3–Mg3Nd compound keeps dynamically stable up to 100GPa. The elastic constants and thermodynamic quantities as a function of pressures and temperatures are also reported and discussed.