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| Having discussed the atomic and electronic properties of the various Ta-N structures, we now consider their relative stability. In Fig. 4£¨a£©, the free energy of formation [cf. Eq.£¨1£©] is shown as a function of ¦ÌN£¬and in Fig. 4(b), the analogous result is presented,but as a function of ¦ÌTa¡£It can be seen clearly that the Ta5N6 phase is the most stable for a wide range of the chemical potentials.For strongly N-poor conditions £¨more negative values of ¦ÌN£©, the Ta2N phase becomes stable, while for strongly Ta-poor conditions £¨more negative values of ¦ÌTa£© the insulating Ta3N5 phase becomes stable. |
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