Dependency of XC functionals and role of 3s(2p) orbitals of Co(Si) as core/valence states on the vibrational and thermodynamic properties of CoSi

Shamim Sk, Sudhir K. Pandey

First-principles phonon calculations along with density functional theory (DFT) play an important role to study the dynamical and thermal properties of materials. Here, we investig…