First principle investigations of the structural, electronic, and phase stability in 2D layered ZnSb

Abstract

Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics soon after the discovery of graphene from the mechanical exfoliation of graphite. In the present study, the structural, electronic, and phase stability of layered quasi-2D ZnSb compounds have been tuned using the first principle calculations based on density functional theory

Predicting spin orbit coupling effect in the electronic and magnetic properties of cobalt (Co) doped WSe2 monolayer

“…The density functional theory (DFT) calculations were performed using the projector augmented wave (PAW) method to describe the ionic cores [31] and the plane wave basis set method as implemented within the Vienna ab initio simulation package (VASP) [32,33]. We used the Perdew-Burke-Ernzerhof (PBE) functional to describe the exchange-correlation interactions as in our previous calculations [34][35][36]. On account of the strongly correlated electronic systems, we employed the GGA+U method within Dudarev's approach [37] for the on-site Coulomb interaction in the localized d orbitals of Co atom.…”