CdXO3 (X = C, Si, Ge, Sn, Pb) electronic band structures

被引：27

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：

CHEMICAL PHYSICS LETTERS | 2009年 / 480卷 / 4-6期

关键词：

GENERALIZED-GRADIENT APPROXIMATIONS; LONG-LASTING PHOSPHORESCENCE; DENSITY-FUNCTIONAL THEORY; OPTICAL-PROPERTIES; CRYSTAL-STRUCTURE; 1ST-PRINCIPLES; PEROVSKITE; EXCHANGE; CACO3; ENERGY;

D O I：

10.1016/j.cplett.2009.09.035

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electronic properties for a set of CdXO3 (X = C, Si, Ge, Sn, Pb) crystals were investigated using the density functional theory (DFT) formalism considering both the local density and generalized gradient approximations, LDA and GGA, respectively. Hexagonal CdCO3 and triclinic CdSiO3 have indirect main energy band gaps while orthorhombic CdGeO3 and CdSnO3 exhibit direct interband transitions. Orthorhombic CdPbO3 has a very small indirect band gap. The Kohn-Sham minimum electronic band gap oscillates as a function of the X ns level, changing from 2.94 eV (hexagonal CdCO3; LDA) to 0.012 eV (orthorhombic CdPbO3; LDA). (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：273 / 277

页数：5

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