期刊
CENTRAL EUROPEAN JOURNAL OF PHYSICS
卷 9, 期 2, 页码 502-509出版社
VERSITA
DOI: 10.2478/s11534-010-0091-z
关键词
NiWO4; tungstates; LCAO; phonons; electronic structure
资金
- ESF [2009/0202/1DP/1.1.1.2.0/09/APIA/VIAA/141]
- Latvian Government [09.1518]
- European Community [226716, I-20090071 EC]
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.
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