Electronic properties of spin excitation in multiferroics with a spinel structure: first principles calculation
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Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In the present work, the structural, electronic and mechanical properties of LiVCuO4 and LiCu2O4 spinel type multiferroics have been investigated by means of first principles calculations. The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The structural optimization of these multiferroics compounds has been performed by using VASP-code, and the lattice parameters and magnetic moments have been calculated. From our calculation, it has been determined that the LiVCuO4 compound is a narrow band gap semiconductor, while the LiCu2O4 compound is metallic in nature. Considering the spin states from the electronic band structure and density of the state (DOS) of the LiVCuO4 compound, it has been identified that E-g=1.87 eV for spin up and E-g=0.37 eV for spin down. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work.
Açıklama
Joint International 14th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF) -- MAY 14-18, 2018 -- St Petersburg, RUSSIA
Anahtar Kelimeler
Spinel type multiferroics, ab-initio calculations, mechanical properties, electronic properties
Kaynak
Ferroelectrics
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
539
Sayı
1
