Combinatorial Design and Computational Screening of Two-Dimensional Transition Metal Trichalcogenide Monolayers: Toward Efficient Catalysts for Hydrogen Evolution Reaction

Abstract

Temperature dependence of the magnetocrystalline anisotropy energy and magnetization of the prototypical rare-earth magnet YCo5 is calculated from first principles, utilizing the relativistic disordered local-moment approach. We discuss a strategy to enhance the finite-temperature anisotropy field by hole doping, paving the way for an improvement of the coercivity near room temperature or higher. © 2014 American Physical Society.

Rudra Banerjee

Assistant Professor, Computational Condensed Matter

Predicting how atomic-scale disorder and chemical complexity govern magnetic, catalytic, and quantum phenomena, from first principles.