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2005
Theory of the condensed state
D 1000
First-Principles Electronic Structure, Chemical Bonding, and High-Pressure
Prediction of the Oxynitrides of Vanadium, Niobium, and Tantalum. —
24- 007 Phase
Based on DFT calculations, the high-pressure synthesis of stoichiometric VON from
V2O3, VN, and N2 at pressures >12 GPa is proposed and the unknown phase is predicted
to be a small band-gap semiconductor. Its structure is of the baddeleyite type which is
also adapted by the higher homologues TaON and NbON at ambient pressure. Further,
the high-pressure phases of NbON and TaON were studied and phase transitions into
the cotunnite type are predicted to occur at approximately 27 and 31 GPa, respectively.
Electronic-structure calculations on these high-pressure phases show that TaON is a
small band-gap semiconductor whereas NbON appears to be a metallic conductor. —
(LUMEY, M.-W.; DRONSKOWSKI*, R.; Z. Anorg. Allg. Chem. 631 (2005) 5,
887-893; Inst. Anorg. Chem., RWTH Aachen, D-52074 Aachen, Germany; Eng.) —
Schramke
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