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Optical properties of Co3+ doped in α-Al2O3 with Considering Lattice Relaxation Effect
Mega Novita (a*), Duwi Nuvitalia (b), Nur Cholifah (c), Kazuyoshi Ogasawara (d)

a) Faculty of Engineering and Informatics, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia
*novita[at]upgris.ac.id
b) Faculty of Mathematics, Natural Science and Information Technology Eduation, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia
c) Lembaga Penelitian dan Pengabdian Kepada Masyarakat, Universitas PGRI Semarang, Jl. Lontar No.1 Semarang, Central Java 50232, Indonesia
d) School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen Sanda, Hyogo 669-1337 Japan


Abstract

In this work we estimated the optical properties of α-Al2O3: Co3+. We constructed model clusters consisting of 7 and 63 atoms. The lattice relaxation effects due to the Co3+ substitution were calculated using Shannon-s crystal radii method and geometry optimizations in the Cambridge Serial Total Energy Package (CASTEP) method. The one-electron Discrete Variational-Xα (DV-Xα) method was used to estimate the molecular orbital energies, while the many-electron Discrete Variational Multielectron (DVME) method was used to estimate the d-d absorption spectra.

Keywords: Co3+, a-Al2O3, first-principles, DV-Xa, DVME

Topic: DV-Xa Method

Link: https://ifory.id/abstract/N2HncRKrGewB

Conference: THE 7th INTERNATIONAL CONFERENCE ON DV-X? METHOD (ICDM 2019)

Plain Format | Corresponding Author (Mega Novita)

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