First-principles LCAO study of phonons in NiWO4

First-principles LCAO study of phonons in NiWO4

The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO 4 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...

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Veröffentlicht in:Central European journal of physics 2011-04, Vol.9 (2), p.502-509
Hauptverfasser: Kuzmin, Alexei, Kalinko, Aleksandr, Evarestov, Robert A.
Format: Artikel
Sprache:eng
Schlagworte:
Biological and Medical Physics
Biophysics
electronic structure
Environmental Physics
Geophysics/Geodesy
LCAO
NiWO4
phonons
Physical Chemistry
Physics
Physics and Astronomy
Research Article
tungstates
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Beschreibung
Zusammenfassung:The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO 4 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.
ISSN:1895-1082
2391-5471
1644-3608
2391-5471
DOI:10.2478/s11534-010-0091-z