Investigation of self-consistent site-dependent DFT + U effect on electronic band structure and optical properties of SiFe2O4 spinel
The first-principle investigation of SiFe2O4 (SFO) spinel was performed with the help of a plane-wave pseudopotential technique within the generalized gradient approximation (GGA) and local density approximation (LDA) as implemented in Quantum Espresso Simulation package. The Electronic band structu...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing Ltd
2020
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| Subjects: | |
| Online Access: | http://eprints.utm.my/92621/1/AmiruddinShaari2020_InvestigationofSelfConsistentSiteDependent.pdf |