First-principles investigation of structural, elastic, electronic and thermodynamic properties of strongly correlated ternary system: The DFT plus U approach
The elastic, thermodynamic and electronic properties of rhombohedra SiFe2O4 spinel-type are investigated using generalized gradient approximation (GGA) and local density approximation (LDA) approach. The results obtained confirmed the failure of bare DFT to produce the fundamental bandgap of strongl...
| Main Authors: | , , , , , |
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| Format: | Article |
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Elsevier Sci Ltd
2021
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| Subjects: |