Elastic and optical properties of α- and κ-Al2O3

被引：166

作者：

Holm, B ^{[1
]}

Ahuja, R

Yourdshahyan, Y

Johansson, B

Lundqvist, BI

机构：

[1] Chalmers, Dept Appl Phys, S-41296 Gothenburg, Sweden

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

[3] Univ Gothenburg, S-41296 Gothenburg, Sweden

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.59.12777

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present theoretical results for various properties of the stable alpha and metastable kappa phase of alumina, in particular elastic and optical properties. Two different computational methods have been used, the dacapo plane-wave-pseudopotential and the full potential linearized muffin tin orbital methods. The calculations are based upon a recent determination of the crystal structure of kappa-Al2O3. Comparison between the two methods and available experimental data show that they are both reliable for calculating the ground-state and mechanical properties for this type of complex material. [S0163-1829(99)09519-3].

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页码：12777 / 12787

页数：11

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