Anomalous behavior of the semiconducting gap infrom first-principles calculations
- 15 January 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 59 (4) , 2684-2693
- https://doi.org/10.1103/physrevb.59.2684
Abstract
Several crystal structures of tungsten trioxide have been studied with a first-principles pseudopotential method. The electronic band gap increases significantly with the distortion of the octahedra that are the building blocks of the various crystal structures. Moreover, the tilting of the octahedra in the more complex structures leads to a strong increase of the gap upon compression.Keywords
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