Atomistic simulation of dynamical and defect properties of multiferroic hexagonal YMnO3

• 作 者: ZHANG ChengGuo
• 机 构: KeyLaboratoryofAdvancedMaterials,BeijingNationalCenterofElectronMicroscopy
• 出 处: 中国科学：物理学、力学、天文学英文版
• 发表日期: 2011年5期
• 关键词: 缺陷性质 原子模拟 铁 相互作用势 锰离子 保险计划 反位缺陷 计算表 atomistic simulation YMnO3 lattice dynamic
• 基金项目: This work was supported by the National Natural Science Foundation of China （Grant Nos. U0734001 and 50772054） and the Ministry of Science and Technology of China （Grant No. 2009CB929202）.

Atomistic simulation has been performed to investigate the dynamical and defect properties of multiferroic hexagonal YMnO3 with newly developed interaction potentials. Dynamical calculation reveals that phonon vibrations of hexagonal YMnO3 are quite diffe