First-principles LCAO study of phonons in NiWO4

Alexei Kuzmin; Aleksandr Kalinko; Robert A. Evarestov

doi:10.2478/s11534-010-0091-z

First-principles LCAO study of phonons in NiWO₄

Alexei Kuzmin^*
, Aleksandr Kalinko
, Robert A. Evarestov

^*Corresponding author for this work

EXAFS Spectroscopy Laboratory, Institute of Solid State Physics

St. Petersburg State University

Research output: Contribution to journal › Article › peer-review

56 Citations (Scopus)

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.

Original language	English
Pages (from-to)	502-509
Number of pages	8
Journal	Central European Journal of Physics
Volume	9
Issue number	2
DOIs	https://doi.org/10.2478/s11534-010-0091-z
Publication status	Published - Apr 2011

Keywords

Electronic structure
LCAO
NiWO
Phonons
Tungstates

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10.2478/s11534-010-0091-z

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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.",

keywords = "Electronic structure, LCAO, NiWO, Phonons, Tungstates",

author = "Alexei Kuzmin and Aleksandr Kalinko and Evarestov, \{Robert A.\}",

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Y1 - 2011/4

N2 - 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.

AB - 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.

KW - Electronic structure

KW - LCAO

KW - NiWO

KW - Phonons

KW - Tungstates

UR - https://www.scopus.com/pages/publications/79951903574

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DO - 10.2478/s11534-010-0091-z

M3 - Article

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EP - 509

JO - Central European Journal of Physics

JF - Central European Journal of Physics

IS - 2

ER -

First-principles LCAO study of phonons in NiWO₄

Abstract

Keywords

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