Xiong Jie

Ab initio study of oxygen-vacancy LaAlO3(001) surface

Density functional theory is used to investigate the surface structures and the energies of two possible terminated LaAlO3 (001) surfaces with oxygen vacancies, i.e. LaO- and AlO2-terminated surfaces. The large displacements of ions, deviated from their crystalline sites, can lead to the formation of the surface rumpling. From thermodynamics analysis, the AlO2-terminated surface with oxygen-vacancies is less stable than the LaO-terminated one. Some states in the gap lie under the Fermi level by about -1eV in the LaO-terminated surface with oxygen vacancies. For the AlO2-terminated oxygen-vacancy surface, some O 2p states move into the mid-gap region and become partially unoccupied. The two types of termination surfaces exhibit conduction related to oxygen vacancies. Our results can contribute to the application of LAO films to high dielectric constant materials.

Permittivity and its temperature dependence in hexagonal structure BN dominated by the local electric field

This paper presents an analysis of the local electric field in hexagonal boron nitride (h-BN) by introducing a modified parameter. Based on the determination of the modified parameter of h-BN, the revised Lorenz equation is developed. Then the permittivity at high temperature and in the microwave frequency is investigated. In addition, this equation is derived for evaluating the temperature coefficient of the permittivity of h-BN. The analyses show that the permittivity increases with increasing temperature, which is mainly attributed to the positive temperature coefficient of the ionic polarizability.