a College of Physics Science and Technology, Sichuan University, Chengdu 610065, China; b Institute of Nuclear Physics and Chemistry, CAEP, Mianyang 621900, China
Abstract A new compound with the same chemical composition as Li$_{3}$AlB$_{2}$O$_{6}$ but with a different x-ray powder diffraction pattern as reported before was synthesized and studied experimentally by M. He, Chen X L et al (J. Solid State Chem. 163, 369 (2002)), but there lacks first principles study on the structure of it. Using conjugant gradient (CG) molecule dynamics (MD) simulation with a full relaxation of the atomic positions and of the shape and size of the cell, the structure of Li$_{3}$AlB$_{2}$O$_{6}$ is studied from first principles. For the density functional, the local density approximation (LDA) and the generalized gradient approximation (GGA) forms are used respectively. Both the LDA and GGA results support the experimental structure of M. He et al. The result of MD simulation using GGA agrees with the experimental result much better. The energy bands are also studied, the band gap given by LDA and GGA are 5.65 eV, 5.34eV, respectively.
Received: 05 July 2005
Revised: 13 October 2005
Accepted manuscript online:
PACS:
71.15.Pd
(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
(Theory of crystal structure, crystal symmetry; calculations and modeling)
Fund: Project supported by the National Natural Science Foundation of China and CAEP (Grant No NSAF.10376021).
Cite this article:
Zhang Hong (张红), Wu Hai-Ying (吴海英), Chen Yu-Yu (陈钰钰), Cheng Xin-Lu (程新路) Molecular dynamics study of the ternary compound Li3AlB2O6 2006 Chinese Physics 15 428
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