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An ab initio Study on the Structural and Bonding Properties of Li_2Si_3O_7 |
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| Authors: | XU Lian-Jun WU Wei-Dong KWAN Wing-Keung ZHANG Hong |
| Institution: | 1. School of Physical Science and Technology,Sichuan University,Chengdu 610065,China 2. Research Center of Laser Fusion,China Academy of Engineering Physics,Mianyang 621900,China 3. Computer Centre,The University of Hong Kong,Hong Kong,China |
| Abstract: | A theoretical study on the structural and electronic properties of Li2Si3O7 is performed by using density functional theory(DFT) method.The molecular structure of the crystal and two kinds of SiO4]-tetrahedra with different number of non-bridging oxygen(Qn) are analyzed.The structure of crystal Li2Si3O7 can be considered as a framework of corner-sharing tetrahedra.From the band structure(BS),total density of state(TDOS) and projected density of state(PDOS) of the crystal,the structures of Q3,Q4,and LiO4 te... |
| Keywords: | lithium trisilicate crystal structure electronic property |
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