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The structure of the Ta3N5 phase stritantalum pentanitrided is displayed in Figs.2（a） and 2（b）. Each Ta atom is surrounded by six N atoms, and the N atoms are threefold and fourfold Ta coordinated.The optimized volume is found to be just 0.1% smaller than experiment. There are 32 atoms in the unit cell. The corresponding DOS [Fig. 2(c)](Ref. 10) shows that the material is insulating—i.e., a semiconductor with a band gap of 1.5 eV. We note that in reality the band gap will be larger due to the well-known underestimation of the LDA. A more accurate description of the band gap could be obtained by performing quasiparticle calculations using the GW approximation to the self energy,screened-exchange (SX) LDA, self-interaction corrected (SIC), or exact-exchange calculations. We turn now to the hexagonal phases. The atomic geometry of Ta5N6 is depicted in Figs. 2(d) and 2(e). The closepacked N layers follow the stacking sequence ABAC with Ta atoms and tantalum vacancies in the octahedral holes. The calculated equilibrium volume is 2.6% smaller than experiment. There are 22 atoms in the unit cell. The DOS shows that the material is metallic and that there is a strong hybridization between N and Ta atoms in the valence band region. The stoichiometric hexagonal e-TaN phase is shown in Figs.3(a) and 3(b). There are six atoms in the unit cell. The calculated equilibrium volume is 0.7% less than the experimental value. From the DOS [Fig. 3(c)] it can be seen that there is also strong hybridization between N and Ta atoms in the valence band region. Finally, the atomic geometry of hexagonal Ta2N is presented in Figs. 3(d) and 3(e). There are just three atoms in the unit cell. The equilibrium volume is calculated to be 0.6% smaller than experiment. The DOS shows clearly that this material is metallic; it can furthermore be seen from the partial DOS that the states above -5 eV are largely Ta derived. |
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