{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["11(56)"],"submitter":["Abdullahi YZ"],"pubmed_abstract":["A recent theoretical work predicted the orthorhombic phase of the V<sub>2</sub>P<sub>2</sub> 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) V<sub>2</sub>P<sub>2</sub> phase is the ground state structure. The total energy of the optimized tetragonal V<sub>2</sub>P<sub>2</sub> 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-V<sub>2</sub>P<sub>2</sub> sheet. The t-V<sub>2</sub>P<sub>2</sub> sheet is found to be dynamically and mechanically stable. The t-V<sub>2</sub>P<sub>2</sub> sheet prefers a"],"journal":["RSC advances"],"pagination":["35061-35068"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9043019"],"repository":["biostudies-literature"],"pubmed_title":["Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V<sub>2</sub>P<sub>2</sub> sheet."],"pmcid":["PMC9043019"],"pubmed_authors":["Ahmad S","Ibrahim AA","Abdullahi YZ"],"additional_accession":[]},"is_claimable":false,"name":"Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V<sub>2</sub>P<sub>2</sub> sheet.","description":"A recent theoretical work predicted the orthorhombic phase of the V<sub>2</sub>P<sub>2</sub> 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) V<sub>2</sub>P<sub>2</sub> phase is the ground state structure. The total energy of the optimized tetragonal V<sub>2</sub>P<sub>2</sub> 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-V<sub>2</sub>P<sub>2</sub> sheet. The t-V<sub>2</sub>P<sub>2</sub> sheet is found to be dynamically and mechanically stable. The t-V<sub>2</sub>P<sub>2</sub> sheet prefers a","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Oct","modification":"2025-06-01T12:10:49.224Z","creation":"2024-11-20T15:13:25.166Z"},"accession":"S-EPMC9043019","cross_references":{"pubmed":["35493135"],"doi":["10.1039/d1ra07558f"]}}