First-principles LCAO study of phonons in NiWO4

被引：49

作者：

Kuzmin, Alexei ^{[1
]}

Kalinko, Aleksandr ^{[1
]}

Evarestov, Robert A. ^{[2
]}

机构：

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

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

来源：

CENTRAL EUROPEAN JOURNAL OF PHYSICS | 2011年 / 9卷 / 02期

关键词：

NiWO4; tungstates; LCAO; phonons; electronic structure; DENSITY-FUNCTIONAL APPROXIMATIONS; ELECTRONIC-STRUCTURE; METAL TUNGSTATES; THIN-FILMS; HYDRODESULFURIZATION CATALYSTS; SINGLE-CRYSTALS; AB-INITIO; ZNWO4; COWO4; RAMAN;

D O I：

10.2478/s11534-010-0091-z

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO4 have been studied using first-principles spin-polarized LCAO calculations based on the hybrid Hartree-Fock (HF)/density functional (DFT) scheme. The influence of different percentages of HF contribution, i.e. different correlation strength, on the structure and phonon frequencies has been investigated and compared with the available experimental data.

引用

页码：502 / 509

页数：8

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