Investigation of the structural, electronic, mechanical, and optical properties of NaXCl₃ (X = Be, Mg) using density functional theory Article Swipe

WIEN2k Density functional theory Band gap Plane wave Materials science Density of states Electronic structure Ground state Structural stability Electronic band structure Phonon Direct and indirect band gaps Chemistry Condensed matter physics Computational chemistry Local-density approximation Optoelectronics Optics Atomic physics Physics Engineering Structural engineering