Modified Becke-Johnson potential investigation of half-metallic Heusler compounds

Abstract

We have investigated the electronic structures of various potentially half-metallic Heusler compounds with the Tran-Blaha modified Becke-Johnson (TB-mBJLDA) potential within the density functional theory. The half-metallic gaps are considerably enhanced with respect to values from the Perdew-Burke-Ernzerhof (PBE) functional. In particular the unoccupied densities of states are modified by mBJLDA, and agreement with experiment is considerably worse than for PBE. The agreement of the densities of states can be improved by reducing the Tran-Blaha parameter c. However, ground state properties such as the hyperfine fields are more accurately described by PBE than by mBJLDA. Despite its success for ionic and covalent semiconductors and insulators, we conclude that mBJLDA is not a suitable approximation for half-metallic Heusler compounds.

7 pages, 3 figures, 3 tables

References in corpus (5)

• Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds
• Libxc: a library of exchange and correlation functionals for density functional theory
• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Electronic structure of fully epitaxial Co2TiSn thin films
• Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt

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• First-principles prediction of energy band gaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation
• Spin gapped metals: A novel class of materials for multifunctional spintronic devices
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds