منابع مشابه
Structure of the Photo-catalytically Active Surface of SrTiO3.
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Although SrTiO3 requires ultraviolet light, after four decades, it is still the "gold standard" for the photo-catalytic splitting of water. It is chemically robust and can carry out both hydrogen and oxygen evolution reactions without an applied bias. While ult...
متن کاملSurface and defect structure of oxide nanowires on SrTiO3.
Processing the SrTiO(3)(001) surface results in the self-assembly of reduced titanate nanowires whose widths are approximately 1 nm. We have imaged these nanowires and their defects at elevated temperatures by atomic resolution scanning tunneling microscopy. The nanowire structure is modeled with density functional theory, and defects observed in the center of the nanowire are determined to be ...
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 کاملStructure of multilayer ZrO2/SrTiO3
Multilayered oxide heteroepitaxial systems, including that of a 1-nm-thick Y2O3-stabilised ZrO2 (YSZ) sandwiched between layers of SrTiO3 (STO) [1], have been a subject of much interest lately due to their significantly enhanced ionic conductivities as compared to the bulk materials. We aim to provide the foundation for understanding this increase in conductivity by considering the atomic confi...
متن کاملAtomistic simulation of SrTiO3(001) surface relaxation
The (001) surface relaxation of the cubic perovskite SrTiO3 crystal has been studied using the shell model. The positions of atoms in several surface layers embedded in the electrostatic field of the remainder of the crystal are calculated. We show that Ti4+, Sr2+, and O2− ions in six near-surface layers are displaced differently from their crystalline sites which leads to the creation of so-ca...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2000
ISSN: 0108-7673
DOI: 10.1107/s010876730002835x