Electronic properties of. alpha. -quartz under pressure

Journal Article · Sun Sep 01 04:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.4771· OSTI ID:5203694

Binggeli, N; Troullier, N; Martins, J L; Chelikowsky, J R ^[1]

---

1. Minnesota Univ., Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science Minnesota Univ., Minneapolis, MN (United States). Supercomputer Inst.

The electronic structure of {alpha}-quartz is investigated within the local-density formalism using recently developed {ital 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 2{ital p} 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.

• DOE Contract Number: FG02-89ER45391
• OSTI ID: 5203694
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 44:10; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
360603 -- Materials-- Properties
AMBIENT TEMPERATURE
AMORPHOUS STATE
BINDING ENERGY
CHARGE DENSITY
ELECTRONIC STRUCTURE
ENERGY
ENERGY-LEVEL DENSITY
EQUATIONS
EQUATIONS OF STATE
HIGH PRESSURE
HYBRIDIZATION
MEDIUM PRESSURE
MINERALS
ORDER-DISORDER TRANSFORMATIONS
OXIDE MINERALS
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
QUARTZ
VALENCE
VERY HIGH PRESSURE