Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements

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概要

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• In this study, we carried out large-scale electronic structure calculations on blue phosphor BaMgAl10O17:Eu2+ (BAM) using an self-consistent charge (SCC) tight-binding quantum chemistry method with an improved convergence for the $4 f$ orbitals of rare-earth elements. Calculation results obtained by the present method are in good agreement with first-principles and experimental results. We first compared the thermodynamic stability and the electronic structures for three different Eu sites. A first-principles calculation showed that the Beevers–Ross site was the most stable site for the Eu atom. Large-scale electronic structure calculations by the improved SCC tight-binding quantum chemistry method suggested that the electronic structures of Eu $5d$ orbitals are dependent on the shape of Eu $5d$ orbitals and the positions of oxygen atoms around the Eu atom. We also investigated the effects of an oxygen vacancy (VO) on the luminescence properties of BAM. We found that energy levels of molecular orbitals (MOs) with main contributions from Eu $5d$ orbitals were shifted lower by the VO near the Eu atom, and thus our results suggested that the formation of the VO near the Eu atom leads to the red shift of the luminescence color.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2007-04-30

著者

• Del Carpio

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kubo Momoji

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Takaba Hiromitsu

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Selvam Parasuraman

  New Industry Creation Hatchery Center Tohoku University

• Tsuboi Hideyuki

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Miyamoto Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Endou Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Onuma Hiroaki

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Koyama Michihisa

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Takaba Hiromitsu

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

• Kubo Momoji

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

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