First-Principles LCAO Calculations on 5d Transition Metal Oxides: Electronic and Phonon Properties

被引：21

作者：

Evarestov, R. A. ^{[1
]}

Kalinko, A. ^{[2
]}

Kuzmin, A. ^{[2
]}

Losev, M. ^{[1
]}

Purans, J. ^{[2
]}

机构：

[1] St Petersburg Univ, Dept Quantum Chem, Stary Peterhof 198504, Russia

[2] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia

来源：

INTEGRATED FERROELECTRICS | 2009年 / 108卷

基金：

俄罗斯基础研究基金会;

关键词：

Quantum chemistry; crystal structure; electronic structure; phonons; oxides; RAMAN-SPECTRA; AB-INITIO; CAWO4; CHEMISTRY; CONSTANTS; CAMOO4; SRWO4;

D O I：

10.1080/10584580903323990

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

First-principles quantum chemistry calculations within the periodic linear combination of atomic orbitals (LCAO) formalism have been used to probe electronic and phonon properties of crystalline 5d transition metal oxides ReO3, ZnWO4 and CaWO4. The obtained equilibrium crystal structure is in good agreement with known crystallographic data. Rhenium trioxide is correctly predicted to be a metal, whereas both tungstates-a wide gap insulating compounds. The phonon frequencies, calculated by the frozen phonon method, agree rather well with those obtained by infrared and Raman spectroscopies.

引用

页码：1 / 10

页数：10

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