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- Martin Setvin, Cesare Franchini, +6 authors Ulrike Diebold
- Physical review letters
- 2014

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)

- Martin Setvin, Xianfeng Hao, +7 authors Ulrike Diebold
- Angewandte Chemie
- 2014

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)

- Zhiming Wang, Zhicheng Zhong, +8 authors Ulrike Diebold
- Proceedings of the National Academy of Sciences…
- 2014

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)

- Xianfeng Hao, Yuanhui Xu, Minfeng Lv, Defeng Zhou, Zhijian Wu, Jian Meng
- Inorganic chemistry
- 2008

First principles calculations using the augmented plane wave plus local orbitals method, as implemented in the WIEN2k code, have been used to investigate the electronic and magnetic properties of YBaFe2O5, especially as regards the charge-orbital ordering. Although the total 3d charge disproportion is rather small, an orbital order parameter defined as the… (More)

- Zhiming Wang, Xianfeng Hao, +6 authors Ulrike Diebold
- 2013

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)

- Xianfeng Hao, Yuanhui Xu, Faming Gao
- Journal of physics. Condensed matter : an…
- 2011

Using first-principles total energy calculations we investigate the structural, elastic and electronic properties of new hypothetical oP(12)-type phase RuB(2) and OsB(2). The calculations indicate that the oP(12)-type phase RuB(2) and OsB(2) are thermodynamically and mechanically stable. Remarkably, the new phases RuB(2) and OsB(2) are predicted to be… (More)

- Yuanhui Xu, Xianfeng Hao, Cesare Franchini, Faming Gao
- Inorganic chemistry
- 2013

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)

- Shanshan Liu, Yuanhui Xu, +4 authors Xianfeng Hao
- Journal of physics. Condensed matter : an…
- 2017

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)

- Yuanhui Xu, Faming Gao, Xianfeng Hao, Zhiping Li
- Journal of physics. Condensed matter : an…
- 2012

The electronic structure and magnetism of layered oxyselenide La(2)Mn(2)Se(2)O(3) have been studied by using first-principles calculations within the generalized gradient approximation (GGA) and GGA + U methods. The G-type antiferromagnetic (AF) state is calculated to be the most stable phase among the various magnetic configurations of interest,… (More)

- Yuanhui Xu, Xianfeng Hao, Minfeng Lv, Zhijian Wu, Defeng Zhou, Jian Meng
- The Journal of chemical physics
- 2008

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)