Effect of trivalent manganese substitution in α-Al2O3 crystal on the absorption spectra based on first-principles calculations

The absorption spectra of α-Al2O3: Mn3+ at low-spin (LS) state have been estimated based on first-principles calculations without referring to any experimental parameter. The effect of lattice relaxation due to the Mn3+ substitution was considered under several computational procedures such as the S...

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Bibliographische Detailangaben

Hauptverfasser:	Novita, M, Nuvitalia, D, Cholifah, N, Ogasawara, K
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	Absorption spectra Aluminum oxide Crystals Electrons Elongation First principles Manganese Molecular orbitals Optimization Physics Substitutes
Online-Zugang:	Volltext
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