Journal
CENTRAL EUROPEAN JOURNAL OF PHYSICS
Volume 9, Issue 2, Pages 502-509Publisher
VERSITA
DOI: 10.2478/s11534-010-0091-z
Keywords
NiWO4; tungstates; LCAO; phonons; electronic structure
Categories
Funding
- ESF [2009/0202/1DP/1.1.1.2.0/09/APIA/VIAA/141]
- Latvian Government [09.1518]
- European Community [226716, I-20090071 EC]
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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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