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First-principles LCAO study of phonons in NiWO4

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

Book ID: 111489249
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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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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