Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements
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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利用稀土元素紧束缚量子化学方法对蓝色荧光粉 BaMgAl10O17:Eu2 进行大规模电子结构计算
DOI：
10.1143/jjap.46.2534
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发表时间：
2007
影响因子：
1.5
通讯作者：
A. Miyamoto
中科院分区：
文献类型：
--
作者：
Hiroaki Onuma;H. Tsuboi;M. Koyama;A. Endou;H. Takaba;M. Kubo;C. A. Carpio;P. Selvam;A. Miyamoto
在这项研究中，我们使用自洽电荷（SCC）紧密结合量子化学方法对蓝色荧光粉BaMgAl10O17:Eu2+ (BAM)进行了大规模的电子结构计算，改进了稀土元素4f轨道的收敛性。计算结果与第一性原理和实验结果吻合较好。我们首先比较了三种不同铕位点的热力学稳定性和电子结构。第一性原理计算表明，Beevers-Ross位置是Eu原子最稳定的位置。采用改进的SCC紧密结合量子化学方法进行的大规模电子结构计算表明，Eu 5d轨道的电子结构取决于Eu 5d轨道的形状和氧原子在Eu原子周围的位置。我们还研究了氧空位（VO）对BAM发光性能的影响。我们发现主要由Eu 5d轨道贡献的分子轨道（MOs）被靠近Eu原子的VO降低了能级，因此我们的结果表明，Eu原子附近VO的形成导致了发光颜色的红移。
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.
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影响因子：
--
作者：
K. Kasahara;H. Tsuboi;M. Koyama;A. Endou;M. Kubo;C. A. Carpio;A. Miyamoto
通讯作者：
K. Kasahara;H. Tsuboi;M. Koyama;A. Endou;M. Kubo;C. A. Carpio;A. Miyamoto
影响因子：
1.5
作者：
T. Yokosuka;Katsumi Sasata;Hitoshi Kurokawa;S. Takami;M. Kubo;A. Imamura;A. Miyamoto
通讯作者：
T. Yokosuka;Katsumi Sasata;Hitoshi Kurokawa;S. Takami;M. Kubo;A. Imamura;A. Miyamoto
影响因子：
3.3
作者：
Koyama, Michihisa;Hayakawa, Jun;Miyamoto, Akira
通讯作者：
Miyamoto, Akira
五氯苯和TCDD分解的化学反应动力学：基于第一性原理参数化的紧束缚量子化学分子动力学研究
DOI：
--
发表时间：
2005
期刊：
International Journal of Quantum Chemistry (印刷中)
影响因子：
--
作者：
Yusuke Kinoshita;Yu Yamayose;Yusuke Doi;Akihiro Nakatani;Takayuki Kitamura;A.Suzuki et al.
通讯作者：
A.Suzuki et al.