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.

Publication
J. Phys. Chem. Lett.
Rudra Banerjee
Rudra Banerjee
Assistant Professor, Computational Condensed Matter

Computational physicist exploring energy and quantum materials through DFT, Monte Carlo, and machine learning methods.