Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure: an Ab Initio Investigation
ZHANG Hong1, TANG Jin2, CHENG Xin-Lu2
1School of Physical Science and Technology, Sichuan University, Chengdu 6100652Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure: an Ab Initio Investigation
ZHANG Hong1;TANG Jin2;CHENG Xin-Lu2
1School of Physical Science and Technology, Sichuan University, Chengdu 6100652Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
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 60GPa, then increase with the pressure.
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 60GPa, then increase with the pressure.
ZHANG Hong;TANG Jin;CHENG Xin-Lu. 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.
ZHANG Hong, TANG Jin, CHENG Xin-Lu. Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure: an Ab Initio Investigation. Chin. Phys. Lett., 2008, 25(2): 552-555.
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2008, Vol. 25 
