Energy Bands for $2 H - Nb {Se}_{2}$ and $2 H - Mo S_{2}$

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23 April 1973

journal article
research article
Published by American Physical Society (APS) in Physical Review Letters

Vol. 30 (17) , 784-787
https://doi.org/10.1103/physrevlett.30.784

Abstract

First-principles calculations of the electronic band structure for the layer-type compounds

2 H - Nb {Se}_{2}

and

2 H - Mo S_{2}

predict a 1-eV hybridization gap within the

d_{z^{2}}

and

d_{xy}

,

d_{x^{2} - y^{2}}

manifolds of the metal-atom

4 d

bands. This produces a narrow (∼ 1 eV) filled valence band in

2 H - Mo S_{2}

and a half-filled conduction band in

2 H - Nb {Se}_{2}

, in agreement with electrical, optical, and recent photoemission date.

Keywords

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