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2011 | 9 | 2 | 502-509
Tytuł artykułu

First-principles LCAO study of phonons in NiWO4

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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.
Słowa kluczowe
Wydawca
Czasopismo
Rocznik
Tom
9
Numer
2
Strony
502-509
Opis fizyczny
Daty
wydano
2011-04-01
online
2011-02-20
Twórcy
  • Institute of Solid State Physics, University of Latvia, Kengaraga street 8, LV-1063, Riga, Latvia , a.kuzmin@cfi.lu.lv
  • Institute of Solid State Physics, University of Latvia, Kengaraga street 8, LV-1063, Riga, Latvia
  • Department of Quantum Chemistry, St.Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof, 198504, Russia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-010-0091-z
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