Structural, electronic and optical properties of orthorhombic CdGeO3 from first principles calculations

被引：6

作者：

Barboza, C. A. ^{[2
]}

Henriques, J. M. ^{[2
]}

Albuquerque, E. L. ^{[2
]}

Caetano, E. W. S. ^{[1
]}

Freire, V. N. ^{[3
]}

da Costa, J. A. P. ^{[3
]}

机构：

[1] Inst Fed Educ Ciencia & Tecnol Ceara, BR-60040531 Fortaleza, Ceara, Brazil

[2] Univ Fed Rio Grande do Norte, Dept Fis Teor & Expt, BR-59072900 Natal, RN, Brazil

[3] Univ Fed Ceara, Dept Fis, Ctr Ciencias, BR-60455760 Fortaleza, Ceara, Brazil

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2010年 / 183卷 / 02期

关键词：

Orthorhombic CdGeO3; Structural properties; Band structure; Effective masses; Optical absorption; Dielectric function; GENERALIZED-GRADIENT APPROXIMATIONS; DENSITY-FUNCTIONAL THEORY; HIGH-PRESSURE; EXCHANGE-CORRELATION; 1ST-PRINCIPLES; SOLIDS; CACO3; SI; PSEUDOPOTENTIALS; PEROVSKITES;

D O I：

10.1016/j.jssc.2009.11.033

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Orthorhombic perovskite CdGeO3 was studied Using the density-functional theory (DFT) formalism. The electronic band structure, density of states, effective masses, dielectric function and optical absorption were obtained. Comparing with orthorhombic CaGeO3, which is an indirect S ->Gamma gap material, the substitution of calcium by cadmium changes the valence band maximum from the S point to the Gamma point in reciprocal space, and decreases the Kohn-Sham band gap energy. Our results Suggest that orthorhombic CdGeO3 has features of a semiconductor and is potentially useful for optoelectronic applications. (C) 2009 Elsevier Inc. All rights reserved.

引用

页码：437 / 443

页数：7

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