Electronic, magnetic and optical properties of MnPX<sub>3</sub> (X = S, Se) monolayers with and without chalcogen defects: a first-principles study
Juntao Yang, Yong Zhou, Qilin Guo, Yuriy Dedkov, Elena Voloshina
Abstract
Relative energy values (Δ<italic>E</italic>, in eV) as well as lattice parameters (in Å) for 3D MnPX<sub>3</sub> (X = S, Se) in different magnetic states obtained with PBE + <italic>U</italic> + D2.
Topics & Concepts
MonolayerChalcogenVacancy defectAntiferromagnetismDensity functional theoryCondensed matter physicsMaterials scienceMagnetic momentBand gapAbsorption spectroscopyFerromagnetismMagnetic semiconductorElectronic structureChemistryMolecular physicsCrystallographyComputational chemistryNanotechnologyPhysicsOptics2D Materials and ApplicationsIron-based superconductors researchHeusler alloys: electronic and magnetic properties