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Structure and Stability of TaON Polymorphs
Author(s) -
Bredow Thomas,
Lumey MarckWillem,
Dronskowski Richard,
Schilling Heikko,
Pickardt Joachim,
Lerch Martin
Publication year - 2006
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/zaac.200500407
Subject(s) - rutile , materials science , baddeleyite , anatase , chemical stability , atom (system on chip) , density functional theory , ion , plane wave , lattice (music) , chemical physics , crystallography , computational chemistry , thermodynamics , chemistry , optics , physics , quantum mechanics , zircon , biochemistry , organic chemistry , photocatalysis , computer science , nuclear physics , acoustics , embedded system , catalysis
The stabilities and electronic structures of several polymorphs of tantalum oxynitride, TaON, were studied quantum‐chemically at density‐functional level. Results obtained by complementary quantum‐chemical techniques with wave‐functions either expanded in atom‐centered functions or in plane waves were compared. Close agreement was obtained for the relative stabilities of the baddeleyite, anatase, rutile, and fluorite phases of TaON. The effect of anion distribution on the structural parameters and the lattice energies of the anatase and rutile polymorphs was investigated. The calculated band structure of the polymorphs is compared with available experimental information.