Systematic first-principles calculations of charge transfer transitions of transition metal ions (Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+) in α-Al2O3
In order to predict the LMCT energies for various trivalent transition metal (TM) ions in α-Al2O3 nonempirically, we performed first-principles calculations using TMO69− cluster (TM = Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+) using the Discrete Variational Multi-Electron (DVME) method, which is based on th...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-01-01
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| Series: | Optical Materials: X |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590147819300026 |