First-principles calculation of the electronic structure of HfTe5

Abstract

The electronic structure of HfTe5 has been calculated within density functional theory using a self-consistent full-potential linearized augmented plane wave plus a local orbital method incorporated in WIEN2k. Spin-orbit interaction (SOI) was incorporated using a second variational procedure. The exchange correlation potential was computed with the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The obtained density of states indicates that HfTe5 is a semimetal, which is in accordance with the experimental results. The valence bands near the Fermi level originate primarily from the Te atoms. The valence charge density was also obtained to understand the bonding characteristics. (C) 2008 Elsevier Ltd. All rights reserved.