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

^*Šī darba korespondējošais autors

EXAFS spektroskopijas laboratorija, Cietvielu fizikas institūts

St. Petersburg State University

Pētījuma izpildes rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

56 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	502-509
Lapu skaits	8
Žurnāls	Central European Journal of Physics
Sējums	9
Izdevuma numurs	2
DOIs	https://doi.org/10.2478/s11534-010-0091-z
Publikācijas statuss	Publicēts - apr. 2011

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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.",

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KW - Electronic structure

KW - LCAO

KW - NiWO

KW - Phonons

KW - Tungstates

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

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