All-electron study of the electronic properties of quartz with Al substitutional impurity

被引:24
作者
Continenza, A
DiPomponio, A
机构
[1] Istituto Nazionale di Fisica della Materia (INFM), Dipartimento di Fisica, Università degli studi di L’Aquila, I-67010 Coppito, L’Aquila
来源
PHYSICAL REVIEW B | 1996年 / 54卷 / 19期
关键词
D O I
10.1103/PhysRevB.54.13687
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
An aluminum defect in quartz has been studied by means of all-electron calculations based on the full-potential linearized-augmented-plane-wave method. A comparative study of alumina, pure quartz, and Al-substituted quartz shows that the Al impurity introduces levels between the bonding and nonbonding states of pure SiO2 alpha quartz; these features are shown to derive from the formation of the Al-O chemical bond. The dangling bond in the [Al(O-4)(1/2)](-) unit is evenly shared among the four oxygen atoms adjacent to the defect, and no bias of the charge density around the impurity is observed. A planar averaged potential energy curve for a light carrier ion (e.g., Li+, H+), trapped in an optical channel of the defective quartz has been determined as a function of its location with respect to the aluminum position.
引用
收藏
页码:13687 / 13693
页数:7
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