Anomalous behavior of the semiconducting gap in WO3 from first-principles calculations

[摘要] 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. [S0163-1829(99)04104-1].

[关键词] TOTAL-ENERGY CALCULATIONS;WAVE BASIS-SET;ELECTRONIC-STRUCTURE;MOLECULAR-DYNAMICS;TUNGSTEN TRIOXIDE;PSEUDOPOTENTIALS;DENSITY;TRANSITION;PRESSURE;BRONZES