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Structural and Electronic Peierls Distortions in the Elements (A): The Crystal Structure of Tellurium
Author(s) -
Decker Andrea,
Landrum Gregory A.,
Dronskowski Richard
Publication year - 2002
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/1521-3749(200201)628:1<295::aid-zaac295>3.0.co;2-t
Subject(s) - trigonal crystal system , crystallography , crystal structure , tellurium , chemistry , hexagonal crystal system , electronic band structure , condensed matter physics , electronic structure , physics , inorganic chemistry
The thermodynamically stable tellurium phase (standard conditions) in the trigonal α‐Se structure type may be understood to arise from a three‐dimensional Peierls distortion away from a simple cubic structure. Three‐dimensional electronic structure calculations from first principles reveal that the simple cubic structure exhibits partially filled bands which are folded back when using a hexagonal coordinate system with a tripled volume. The symmetry‐lowering transition from the cubic to the experimentally observed structure is paralled by a removal of band degeneracies and crossings, opening a band gap at the Fermi level.