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Electronic structure of tellurium under high pressure
Author(s) -
Nishikawa Atsushi
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200672513
Subject(s) - tellurium , monoclinic crystal system , triclinic crystal system , electronic band structure , crystallography , electronic structure , crystal structure , chemistry , band gap , symmetry (geometry) , materials science , condensed matter physics , computational chemistry , physics , mathematics , inorganic chemistry , geometry
We have investigated the electronic structure and the structural stability of tellurium under pressure by using the full‐potential linearized APW method. Te‐II and Te‐III have triclinic structure and incomensurate monoclinic structure respectively and we have shown that a tripling of monoclinic Te‐III unit cell along b ‐axis yields a large dip in the density of states of the 5p‐band and this yields the lowering of the band structure energy to make these structures with low symmetry stable. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)