,Molecular dynamics study of the ternary compound Li3AlB2O6

• 作 者: Zhang Hong Wu Hai-Ying Chen Yu-Yu Cheng Xin-Lu
• 机 构: College of Physics Science and Technology, Sichuan University, Chengdu 610065, China“,”Institute of
• 出 处: 中国物理（英文版）
• 发表日期: 2006年2期
• 关键词: aluminium borate LisAlB2O6 structure molecule dynamics simulation

A new compound with the same chemical composition as LisAlB2O6 but with a different x-ray powder diffraction patte 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 LisAlB2O6 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.