Existence of a vacancy band in electronic structures of niobium metal compounds

M. Morinaga Toyohashi University of Technology, Toyohashi, 440, Japan

K. Sato Toyohashi University of Technology, Toyohashi, 440, Japan

A. Aoki Toyohashi University of Technology, Toyohashi, 440, Japan

H. Adachi Hyogo University of Teachers Education, Yashiro-cho Kato-gun, Hyogo, 673-14, Japan

J. Harada Department of Applied Physics, Nagoya University Chikusa-ku, Nagoya, 464, Japan

Abstract

The existence of a vacancy band in a series of niobium metal compounds, NbO, NbN and NbC, has been established by calculations using the DV-Xα cluster method. The vacancy band originating from the anion vacancies appears below the Fermi level. This band is mainly occupied by the Nb-4d electrons. Such an enhancement in the partial density of states of Nb-4d below the Fermi level is perhaps related to the stability of these compounds with a large number of vacancies.

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Existence of a vacancy band in electronic structures of niobium metal compounds

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Existence of a vacancy band in electronic structures of niobium metal compounds

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