Systematic first-principles calculations of charge transfer transitions of transition metal ions (Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+) in α-Al2O3

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...

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Bibliographic Details
Main Authors: Shota Takemura, Kazuyoshi Ogasawara
Format: Article
Language:English
Published: Elsevier 2019-01-01
Series:Optical Materials: X
Online Access:http://www.sciencedirect.com/science/article/pii/S2590147819300026

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