First-principles LCAO study of phonons in NiWO4

• Authors: Alexei Kuzmin , Aleksandr Kalinko , Robert Evarestov
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

NiWO4 ; tungstates; LCAO; phonons; electronic structure

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2011
• Volume: 9
• Issue: 2
• Pages: 502-509

Dates

published

1 - 4 - 2011

online

20 - 2 - 2011

Contributors

author

Alexei Kuzmin

• Institute of Solid State Physics, University of Latvia, Kengaraga street 8, LV-1063, Riga, Latvia

author

Aleksandr Kalinko

• Institute of Solid State Physics, University of Latvia, Kengaraga street 8, LV-1063, Riga, Latvia

author

Robert Evarestov

• Department of Quantum Chemistry, St.Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof, 198504, Russia

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Identifiers

DOI

10.2478/s11534-010-0091-z