Electronic properties of spin excitation in multiferroics with a spinel structure: first principles calculation

Date
2019-06-04
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Source Title
Ferroelectrics
Print ISSN
0015-0193
Electronic ISSN
1563-5112
Publisher
Taylor & Francis
Volume
539
Issue
1
Pages
41 - 49
Language
English
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Abstract

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 Eg=1.87 eV for spin up and Eg=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.

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