| Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure： an Ab Initio Investigation |
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| 引用本文： | 张红,唐锦,程新路.Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure： an Ab Initio Investigation[J].中国物理快报,2008,25(2):552-555. |
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| 作者姓名： | 张红 唐锦 程新路 |
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| 作者单位： | [1]School of Physical Science and Technology, Sichuan University, Chengdu 610065 [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10676025. |
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| 摘 要： | We calculate structural, electronic properties and chemical bonding of borate Li4CaB2O6 under high pressure by means of the local density-functional pseudopotential approach. The equilibrium lattice constants, density of states, Mulliken population, bond lengths, bond angles as well as the pressure dependence of the band gap are presented. Analysis of the simulated high pressure band structure suggests that borate Li4CaB2O6 can be used as the semi-conductor optical material. Based on the Mulliken population analysis, it is found that the electron transfer of the Li atom is very different from that of other atoms in the studied range of high pressures. The charge populations of the Li atom decrease with the pressure up to 60 GPa, then increase with the pressure.
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| 关 键 词： | 硼酸盐 Li4CaB2O6 结构 电性能 化学连接 |
| 收稿时间： | 2007-11-24 |
Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure: an Ab Initio Investigation |
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| ZHANG Hong,TANG Jin,CHENG Xin-Lu.Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure: an Ab Initio Investigation[J].Chinese Physics Letters,2008,25(2):552-555. |
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| Authors: | ZHANG Hong TANG Jin CHENG Xin-Lu |
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| Institution: | School of Physical Science and Technology, Sichuan University, Chengdu 610065Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 |
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| Abstract: | We calculate structural, electronic properties and chemical bonding of borate Li4CaB2O6 under high pressure by means of the local density-functional pseudopotential approach. The equilibrium lattice constants, density of states, Mulliken population, bond lengths, bond angles as well as the pressure dependence of the band gap are presented. Analysis of the simulated high pressure band structure suggests that borate Li4CaB2O6 can be used as the semi-conductor optical material. Based on the Mulliken population analysis, it is found that the electron transfer of the Li atom is very different from that of other atoms in the studied range of high pressures. The charge populations of the Li atom decrease with the pressure up to 60 GPa, then increase with the pressure. |
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| Keywords: | 42 70 Nq 71 15 Ap 91 60 Gf |
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