✦ LIBER ✦

First-principles LCAO study of phonons in NiWO4

✍ Scribed by Kuzmin, Alexei ;Kalinko, Aleksandr ;Evarestov, Robert

Book ID: 111489250
Publisher: Walter de Gruyter GmbH
Year: 2011
Tongue: English
Weight: 508 KB
Volume: 9
Category: Article
ISSN: 2391-5471
DOI: 10.2478/s11534-010-0091-z

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✦ Synopsis

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.

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