| Original Articles |
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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 |
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| Cite this article: |
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ZHANG Hong, TANG Jin, CHENG Xin-Lu 2008 Chin. Phys. Lett. 25 552-555 |
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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 60GPa,
then increase with the pressure.
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| Keywords:
42.70.Nq
71.15.Ap
91.60.Gf
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Received: 24 November 2007
Published: 30 January 2008
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| PACS: |
42.70.Nq
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(Other nonlinear optical materials; photorefractive and semiconductor materials)
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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91.60.Gf
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(High-pressure behavior)
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