Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V₂P₂ sheet.

ABSTRACT: A recent theoretical work predicted the orthorhombic phase of the V₂P₂ sheet with the half-metallic electronic property using a linear combination of atomic orbitals (LCAO) basis set based on density functional theory (DFT). However, in the plane-wave DFT method, the tetragonal (t) V₂P₂ phase is the ground state structure. The total energy of the optimized tetragonal V₂P₂ is 0.91 eV per cell lower than that of the orthorhombic phase. Herein, we investigated the effects of Hubbard U correction onthe electronic, magnetic, and adsorption properties of the t-V₂P₂ sheet. The t-V₂P₂ sheet is found to be dynamically and mechanically stable. The t-V₂P₂ sheet prefers a

SUBMITTER: Abdullahi YZ 

PROVIDER: S-EPMC9043019 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature