Electronic and optical properties of γ-Al2O3 from ab initio theory

被引：55

作者：

Ahuja, R

Osorio-Guillen, JM

de Almeida, JS

Holm, B

Ching, WY

Johansson, B

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[2] Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan

[3] Univ Missouri, Dept Phys, Kansas City, MO 64110 USA

[4] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2004年 / 16卷 / 16期

关键词：

D O I：

10.1088/0953-8984/16/16/013

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report on a density functional theory calculation of the electronic structure and optical properties of gamma-Al2O3. We have made a comparison between the optical and electronic properties of the alpha and gamma phases of alumina. The calculated bulk modulus of the gamma phase is slightly lower than that of the a phase. The calculated static dielectric function and the optical constant of the gamma phase are very close to those of the alpha phase.

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页码：2891 / 2900

页数：10

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