Study on the Optical Luminescence Properties of Li2TiO3: Mn4+ and Cr3+

Novita, Mega and Marlina, Dian and Ogasawara, Kazuyoshi and Kim, Jeong Seok and Kim, Yang Soo (2021) Study on the Optical Luminescence Properties of Li2TiO3: Mn4+ and Cr3+. Chemistry Letters, 50 (1). pp. 52-56. ISSN 1348-0715

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Official URL: https://www.journal.csj.jp/doi/abs/10.1246/cl.2005...

Abstract

We studied the optical luminescence properties of Li2TiO3: Mn4+ based on first-principles calculations. The optical luminescence properties such as Mn-O distance, molecular orbital (MO) energy, crystal field splitting, multiplet energy levels, and Coulomb interaction are discussed in detail. The impact of lattice relaxation was examined through geometry optimizations based on first-principles band-structure calculations using Cambridge Serial Total Energy Package (CASTEP) software. Both Discrete Variational-Xα (DV-Xα) and the Discrete Variational Multi-electron (DVME) software were used to estimate the optical luminescence properties. Here we also predicted the optical luminescence properties of Li2TiO3: Cr3+. The results imply that the multiplet energy levels tend to decline in the order of Mn4+ to Cr3+. The integral Coulomb's decreasing tendency is in excellent agreement with the declining tendency of 2E, 2T1, 2T2 energies of Li2TiO3: Mn4+ and Li2TiO3: Cr3+.

Item Type: Article
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
T Technology > T Technology (General)
Depositing User: mega novita Upgris
Date Deposited: 26 Feb 2021 02:42
Last Modified: 26 Feb 2021 02:42
URI: http://eprints.upgris.ac.id/id/eprint/686

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