Journal
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Volume 629, Issue 12-13, Pages 2173-2179Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/zaac.200300198
Keywords
oxynitrides; crystal structure; anionic ordering; chemical bonding; density-functional calculations
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We have performed electronic structure calculations from first principles (LDA & GGA, plane waves & muffin-tin orbitals, pseudopotentials & all-electron techniques) on the two reported polymorphs of TaON. For the experimentally well-characterized beta-TaON adopting the baddeleyite structure type, there is excellent agreement between all accessible observables despite the supposedly correlated character of an oxynitride phase. Concerning hexagonal alpha-TaON proposed first in 1966, one finds tremendous contradictions between theory and experimentally reported data (molar volume, total energy differences, electronic transport etc.) In combination with the communicated X-ray diffraction diagram, alpha-TaON is considered an erroneous entry in the solid-state chemical literature that needs to be removed from the crystallographic databases.
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