p-d band overlap and the electronic structure of NbTe4
- 20 January 1984
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 17 (2) , 253-257
- https://doi.org/10.1088/0022-3719/17/2/013
Abstract
NbTe4 and TaTe4 form as tetragonal crystals in which the metal atoms are arranged in linear chains along the c axis, separated by Te2 pairs. Electronic structure calculations reveal that interchain interactions are much stronger than in the related halogenated compounds of S and Se. Mixing of the Te2p sigma * orbitals with metal dxy orbitals induces a deep electron pocket in the lowest conduction band at the (110) zone corner, stabilising the structure against cell-doubling into a metal-metal paired semiconducting state.Keywords
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