Ab initio modeling of CaTiO3 (110) polar surfaces
نویسندگان
چکیده
Jian-Min Zhang,1 Jie Cui,1 Ke-Wei Xu,2 Vincent Ji,3 and Zhen-Yong Man4 1College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi, People’s Republic of China 2State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, Shaanxi, People’s Republic of China 3ICMMO/LEMHE UMR CNRS 8182, Université Paris-Sud 11, 91405 Orsay Cedex, France 4State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, People’s Republic of China Received 15 April 2007; revised manuscript received 21 June 2007; published 20 September 2007
منابع مشابه
Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 001 and 011 surfaces using a hybrid description of exchange and correlation. We consider both CaO and TiO2 terminations of the nonpolar 001 surface and Ca, TiO, and O terminations of the polar 011 surface. On the 001 surfaces, we find that all upper-layer atoms relax inward on the CaO-te...
متن کاملAb initio calculations of the SrTiO 3 „ 110 ... polar surface
Results of ab initio Hartree-Fock calculations for the SrTiO3 ~110! polar surface are discussed. We have calculated the surface energies, near-surface atomic displacements for four possible terminations ~TiO, Sr, and two kinds of O terminations! as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization, and the atomic bond populations. We predict a conside...
متن کاملSurface-Induced Anisotropic Binding of a Rhenium CO2‐Reduction Catalyst on Rutile TiO2(110) Surfaces
Vibrational sum frequency generation (SFG) spectroscopy has been utilized to study the spatial orientation and alignment of Re(CO)3Cl(dcbpy) (dcbpy = 4,4′-dicarboxy2,2′-bipyridine) (or ReC0A) on the (001) and (110) surfaces of rutile single-crystalline TiO2. The SFG intensity of the CO stretching modes shows an isotropic distribution on the (001) surface and an anisotropic distribution on the (...
متن کاملAb Initio Modeling of Xanthate Adsorption on ZnS Surfaces
Modeling surface adsorption requires systems of hundreds of atoms. To model such systems at an ab initio level successfully, we need to avoid traditional quantum chemical methods. In the present work we have shown that density functional theory is a powerful modeling tool for large chemical systems especially in combinations with pseudopotentials This is validated by an initial study of ethyl a...
متن کاملFirst Principles and Semi-empirical Calculations of Atomic and Electronic Structure for the (100) and (110) Perovskite Surfaces
We present and discuss results of the calculations for BaTiO3 and SrTiO3 surface relaxation with different terminations using a semi-empirical shell model (SM) as well as ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) formalisms. Using the SM, the positions of atoms in 16 near-surf ace layers placed atop a slab of rigid ions are optimized. This permits us deter...
متن کامل