ELECTRONIC-PROPERTIES OF ALPHA-QUARTZ UNDER PRESSURE

被引:70
作者
BINGGELI, N [1 ]
TROULLIER, N [1 ]
MARTINS, JL [1 ]
CHELIKOWSKY, JR [1 ]
机构
[1] UNIV MINNESOTA, MINNESOTA SUPERCOMP INST, MINNEAPOLIS, MN 55455 USA
关键词
D O I
10.1103/PhysRevB.44.4771
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic structure of alpha-quartz is investigated within the local-density formalism using recently developed soft pseudopotentials. We present results for the band structure, density of states, and charge density of alpha-quartz at ambient pressure and near the crystalline-to-amorphous transition. The results at ambient pressure compare well with experiment, and are generally consistent with earlier theoretical analysis. Pressure is found to induce a strong interaction between the Si-O bonding and O 2p lone-pair valence states. The gap between the corresponding bands vanishes in the region of the transition to the glass phase. The fundamental band gap increases, instead, with increasing pressure. Trends in the pressure dependence of the electronic structure are discussed in connection with the distortion of the oxygen sublattice towards an ideal close-packed configuration.
引用
收藏
页码:4771 / 4777
页数:7
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