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cond-mat.mtrl-sci2021
Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
Subrata Jana, Sushant Kumar Behera, Szymon Smiga +2
The Pauli kinetic energy enhancement factor is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exch…
cond-mat.mtrl-sci2018
PAW mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications
Sushant Kumar Behera, Pritam Deb
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear c…
cond-mat.mtrl-sci2018
Non collinear Magnetism and Phonon Dispersion Relation in Vacancy Induced Phosphorene Monolayer
Sushant Kumar Behera, Pritam Deb
We have studied the electronic, magnetic and linear phonon dispersion behavior of Phosphorene monolayer using rst principle based ab initio method. Phosphorene monolayer is a semic…