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Issue 4, 2001
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The electronic structure of tantalum (oxy)nitridesTaON and Ta3N5

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Detailed results of ab initio band structure calculations for tantalum (oxy)nitrides (TaON and Ta3N5) are reported. The calculations are performed within the framework of density functional theory (DFT). We compare results obtained with the molecular dynamics pseudopotential (PP) approach of the Vienna Ab initio Simulation Program (VASP) and the Full Potential Linearized Augmented Plane Waves method (FP-LAPW) using the WIEN97 program. In agreement with neutron diffraction measurements, we show an ordering of the anions in TaON. The calculations also show that the valence band is composed mainly of the anion 2p orbitals hybridized with Ta 5d states. For TaON the top of the valence band is dominated by N 2p states. The bottom of the conduction band is mainly composed of Ta 5d states. Both TaON and Ta3N5 are semiconductors with calculated indirect band gaps of respectively 1.8 and 1.1 eV (VASP calculations) and 2.0 and 1.2 eV (WIEN97 calculations). Optical diffuse-reflectance spectra show an energy gap of 2.08 eV for Ta3N5.

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Publication details

The article was received on 17 Jul 2000, accepted on 19 Dec 2000 and first published on 23 Feb 2001

Article type: Paper
DOI: 10.1039/B005751G
Citation: J. Mater. Chem., 2001,11, 1248-1252

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    The electronic structure of tantalum (oxy)nitrides TaON and Ta3N5

    C. M. Fang, E. Orhan, G. A. de Wijs, H. T. Hintzen, R. A. de Groot, R. Marchand, J.-Y. Saillard and G. de With, J. Mater. Chem., 2001, 11, 1248
    DOI: 10.1039/B005751G

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