Study of structural and electronic properties of Mn3O4
Using density functional theory calculations we have examined the structural and electronic properties of magnetic spinel Mn3O4. We have optimized the structure (both volume and c/a ratio) within GGA. Then Coulomb correlations are included in the calculations to study the electronic properties. We o...
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Main Authors: | , , |
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Format: | Conference Proceeding |
Language: | English |
Subjects: | |
Online Access: | Get full text |
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Summary: | Using density functional theory calculations we have examined the structural and electronic properties of magnetic spinel Mn3O4. We have optimized the structure (both volume and c/a ratio) within GGA. Then Coulomb correlations are included in the calculations to study the electronic properties. We observe that both the band gap and magnetic moment increase with the increase in Coulomb correlation due to the increased Jahn-Teller splitting and localization of the single eg electron of Mn3+. |
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ISSN: | 0094-243X 1551-7616 |
DOI: | 10.1063/1.4872880 |