P. K. Patra

TL;DR: In this article, the hydrogen storage capacity of Boron Nitride nanosheet has been performed by using density functional theory (DFT) and all the structural and electronic properties of a monolayer BN nanosheets are in well agreement with the previously reported results.

TL;DR: In this paper, the half metallacity of Co2MnAl as half-Heusler alloy in L21 structure which consists of four interpenetrating fcc sub-lattices was analyzed.

TL;DR: In this article, the electronic and optical properties of S-sites vacancy defect monolayer (ML) MoS 2 from density functional theory (DFT) based on the linear combination of atomic orbitals (LCAO).

TL;DR: In this article, a comparative study of electronic and optical properties of SWCNT from GGA and DFT-1/2 methods was performed. And the results showed that the indirect bandgap is negligibly small, i.e., 4.1% and 3.7% from both DFT and GGA respectively.

TL;DR: In this article, the authors have considered the two structures of MoS2: one with the hole as no atom is present in the center of the hexagonal cage termed as 1H-MoS2 and the second with the presence of an atom at the centre of the Hexagonal cage is 1T-MoSiS2, and they started the calculation employing generalized gradient approximation and modified Becke Johnson (mBJ) within a framework of density functional theory.