Ab initio interionic potentials for CaO by multiple lattice inversion

摘要：

Using Chen-Mobtus inversion, we derive the interionic pair potentials from pseudopotential total-energy curves of the CaO crystals in B1, B3 and two P4/mmm virtual structures. Based on these potentials, the static properties of CaO in the rocksatt phase are calculated. Moreover, the phase stability of B1-CaO has been described by the energy minimizations from the disordered to the ordered states. Furthermore, the pressure-induced phase transition, phonon dispersion curves and properties of (CaO)n clusters have also been investigated. Compared with experimental data, most of our results indicate that the present calculated potentials are effective for studying properties of CaO ionic crystal.

关键词： Calcium oxide Ab initio calculation Interionic potential Lattice inversion

作者: Chao Wang Shuo Zhang Nan-Xian Chen

作者单位: Department of Physics, Tsinghua University, Beijing 100084, China;Institute of Applied Physics, Univ Department of Physics, Tsinghua University, Beijing 100084, China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 20-32

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）