Atomic and electronic structure of the BaTiO3/GaN (001) interface

摘要：

The atomic and electronic structures of BaTiCVGaN (001) interface were theoretically investigated by the first-principle calculations. The simulation is accomplished by the CASTEP module of Accelrys Material Studio Modeling. It was found cubic structure for BaTiO3 epilayer becomes tetragonal ferroelectric phase structure as a result of tensile strain. The atom chain of Ti-O111-Ti-O111 shows typical zigzag lineup. Moreover, the heterojunction presents metallic characterization. At the interface, the covalence of Ti-O bonds becomes stronger. Ga-O bonds are almost not formed. There is typical anti-bond effect between Ti and Ga atoms.

作者: Wu Song Yang Chuan-ren Zhang Ji-hua Chen Hong-wei Liu Ying Zhang Wan-li Li Yan-rong

作者单位: State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054, CHN

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 1020-1027

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）