First-principles LCAO study of phonons in NiWO4

Alexei Kuzmin 1 , Aleksandr Kalinko 1 , and Robert Evarestov 2
  • 1 Institute of Solid State Physics, University of Latvia, Kengaraga street 8, LV-1063, Riga, Latvia
  • 2 Department of Quantum Chemistry, St.Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof, 198504, Russia

Abstract

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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