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In addition to these phases which have been observed in nature, we performed calculations for many defective rocksalt structures: namely, different concentrations of Ta and N vacancies, N interstitials, and N antisites. In general, we found that material with lower Ta concentrations had a relatively lower DOS at the Fermi level, which implies an increased resistivity. The results were reported in Ref. 10. In the present work, we consider （below） only the lowest energy of these defects, which are the N and Ta vacancies |
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2楼2011-03-04 21:39:33
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