Electronic properties of ThSiO₄ polymorphs (thorite and huttonite) from first principles calculations

Abstract

The full‐potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (FLAPW‐GGA) is used to understand the electronic properties of the tetragonal (thorite) and monoclinic (huttonite) polymorphs of thorium orthosilicate ThSiO4. Electronic bands, total and partial density of states and charge density were obtained for the first time and applied to describe the chemical bonding. Both ThSiO4 phases are insulating; the Th 5f states are itinerant and overlap with O 2p bands, the chemical bonding in the both phases is a combination of covalent and ionic types. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)