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The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical (density functional theory (DFT)) and experimental (scanning tunneling microscopy (STM) and photoemission spectroscopy (PES)) study of water interaction with the two-dimensional titania overlayer that terminates(More)
A combination of scanning tunneling microscopy and spectroscopy and density functional theory is used to characterize excess electrons in TiO2 rutile and anatase, two prototypical materials with identical chemical composition but different crystal lattices. In rutile, excess electrons can localize at any lattice Ti atom, forming a small polaron, which can(More)
A combination of photoemission, atomic force, and scanning tunneling microscopy/spectroscopy measurements shows that excess electrons in the TiO2 anatase (101) surface are trapped at step edges. Consequently, steps act as preferred adsorption sites for O2 . In density functional theory calculations electrons localize at clean step edges, this tendency is(More)
Two-dimensional electron gases (2DEGs) at oxide heterostructures are attracting considerable attention, as these might one day substitute conventional semiconductors at least for some functionalities. Here we present a minimal setup for such a 2DEG--the SrTiO3(110)-(4 × 1) surface, natively terminated with one monolayer of tetrahedrally coordinated titania.(More)
The structural, electronic and magnetic properties of a charge-ordered iron fluoride material CsFe2+Fe3+F6 have been explored by density functional theory calculations based on the generalized gradient approximation  +  U approach, which was implemented in the VASP code. The material exhibits a 3D pyrochlore-related structure which consists of corner-shared(More)
By means of first-principles calculations based on density functional theory (DFT) and hybrid functional, we studied the structural, electronic, and ferroelectric properties of the two recently synthesized high-pressure perovskite-type (orthorhombic, space group Pnma) and LiNbO(3)-type (rhombohedral, space group R3c) polymorphs of CdPbO(3). Besides(More)
Based on density functional theory, we systematically studied the electronic and magnetic properties of the real experimental structural phase BiCrO(3) with the space group C 2/c. It is found that the ground state is a moderately correlated Mott-Hubbard insulator with G-type antiferromagnetic structure, which is in agreement with the experimental(More)
It is reported frequently that the new carbon phases may be harder than diamond (Wang et al 2004 Proc. Natl Acad. Sci. 101 13699 and Mao et al 2003 Science 302 425). However, the mechanism is still unclear. In this paper we systematically investigate the structural, electronic, and mechanical properties of the diamond polytypes using first-principles(More)
Nickel vapor-deposited on the SrTiO 3 (110) surface was studied using scanning tunneling microscopy, photoemission spectroscopy (PES), and density functional theory calculations. This surface forms a (4 × 1) reconstruction, composed of a 2-D titania structure with periodic six-and ten-membered nanopores. Anchored at these nanopores, Ni single adatoms are(More)
KCrF(3) has been systematically investigated by using the full-potential linearized augmented plane wave plus local orbital method within the generalized gradient approximation and the local spin density approximation plus the on-site Coulomb repulsion approach. The total energies for ferromagnetic and three different antiferromagnetic configurations are(More)