Electronic structure and properties of NbS3 and Nb3S4 |
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Authors: | DW Bullett |
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Institution: | Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, United Kingdom |
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Abstract: | Electronic structure calculations for NbS3 and Nb3S4 are reported. The NbS3 structure is closely related to that of ZrSe3. In the undistorted ZrSe3 atomic arrangement, NbS3 would be a metal; it is shown that the observed distortion, a pairing of Nb atoms along the b-axis relative to ZrSe3, stabilizes the NbS3 crystal by inducing a 0.5-eV semiconducting gap. Nb3S4 is found to be a metal with the Fermi level lying near a deep minimum in the density of electron states. |
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