Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations
نویسندگان
چکیده
منابع مشابه
Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structures
We present and discuss the results of calculations of surface relaxations and rumplings for the 001 and 011 surfaces of BaTiO3 and PbTiO3 using a hybrid B3PW description of exchange and correlation. On the 001 surfaces, we consider both AO A=Ba or Pb and TiO2 terminations. In the former case, the surface AO layer is found to relax inward for both materials, while outward relaxations of all atom...
متن کاملAb initio Calculations for SrTiO3 (100) Surface Structure
Results of detailed calculations for SrTiOs (100) surface relaxation and the electronic structure for the two different terminations (SrO and TiO2) are discussed. These are based on ab initio Hartree-Fock (HF) method with electron correlation corrections and Density Functional Theory (DFT) with different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Resul...
متن کاملAb initio cluster calculations of hydrogenated GaAs„001... surfaces
Hydrogen adsorption on the ~234! and ~432! reconstructions of gallium arsenide ~001! has been studied by internal reflectance infrared spectroscopy and ab initio cluster calculations with density-functional theory. The calculations are made on Ga5As4H11,13, Ga4As5H11,13 , and Ga7As8H19 clusters, which model the arsenicand gallium-dimer termination of the semiconductor surface. Excellent agreeme...
متن کاملAb initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)
The atomic and electronic structure of h-BN deposited on Ru 001 , Rh 111 , and Pt 111 is discussed in terms of ab initio density functional theory. Our calculations indicate that the interaction between h-BN and the metal substrate is relatively weak for the h-BN/Pt 111 interface but rather strong for the Ru 001 and Rh 111 surfaces. The corrugations of the h-BN layer calculated for h-BN/Rh 111 ...
متن کاملAb initio study of the Surface Passivation influence on electronic and optical Properties of (001) SbNSr3 anti-perovskite Surface
In this research, the electronic and optical properties of the (001) surface of SbNSr3 with SbSr and NSr2 terminations and surface passivation impact on electronic properties were investigated. The calculations were done within density functional theory and using pseudo-potential method. HSE hybrid functional was used for exchange correlation potential. The surface calculations were performed t...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: International Journal of Modern Physics B
سال: 2019
ISSN: 0217-9792,1793-6578
DOI: 10.1142/s0217979219503909