Hydrogen-induced ferromagnetism in two-dimensional Pt dichalcogenides

Authors

P. Manchanda, University of Nebraska - Lincoln
Axel Enders, University of Nebraska - LincolnFollow
David J. Sellmyer, University of Nebraska-LincolnFollow
Ralph Skomski, University of Nebraska-LincolnFollow

Date of this Version

2016

Citation

PHYSICAL REVIEW B 94, 104426 (2016)

Comments

©2016 American Physical Society

Abstract

Electronic, structural, and magnetic properties of Pt dichalcogenide monolayers are investigated using firstprinciple calculations.We find that hydrogenation lifts the spin degeneracy in narrow antibonding Pt 5d subband electrons and transforms the nonmagnetic semiconductors PtX₂ (X = S,Se,Te) into ferromagnetic metals, PtX₂-1H; neither strain nor thin-film edges are necessary to support the transition. The trend towards ferromagnetism is most pronounced for X = S, decreasing with increasing atomic weight of the chalcogens.