Hybrid functional calculations of the Al impurity in α quartz: Hole localization and electron paramagnetic resonance parameters

被引：14

作者：

Gillen, Roland ^{[1
]}

Robertson, John ^{[1
]}

机构：

[1] Univ Cambridge, Dept Engn, Cambridge CB3 0FA, England

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 01期

关键词：

CRYSTALLINE SIO2; DEFECTS; POINT;

D O I：

10.1103/PhysRevB.85.014117

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We performed first-principles calculations based on the supercell and cluster approaches to investigate the neutral Al impurity in smoky quartz. Electron paramagnetic resonance measurements suggest that the oxygen atoms around the Al center undergo a polaronic distortion that localizes the hole on one of the four oxygen atoms. We find that the screened-exchange hybrid functional successfully describes this localization and improves on standard local-density approaches or on hybrid functionals that do not include enough exact exchange such as B3LYP. We find a defect level at about 2.5 eV above the valence band maximum, corresponding to a localized hole in an O 2p orbital. The calculated values of the g tensor and the hyperfine splittings are in excellent agreement with experiment.

引用

页数：5

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