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The electronic structure of the transparent semiconductor In2O3 has been studied by angle resolved photoemission spectroscopy upon deposition of metallic indium and also tin on the surface of the semiconductor. By deposition of metallic indium on In2O3 (111) single crystals, we detected the formation of a free-electron like band of effective mass (0.38+-0.05) m0. At low coverages, metallic In shifts the Fermi level of In2O3 to higher energies and a new electronic state forms at the metal/semiconductor interface. This state of two-dimensional character (2D-electron gas) is completely responsible for the electrical conduction in In2O3 (111) at the surface region and has a band dispersion, which does not correspond to the previously found surface accumulation layers in this material. Despite the similarity of the electronic properties of In and Sn, a larger downward banding was observed by Sn coverage, which was not accompanied by the appearance of the surface state.
The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hunds exchange $J$ between the $3d$ electrons on iron are included. For $U=0$, both spinels a
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation theory. Resul
Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional theory (DFT).
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models proposed by
Despite similar chemical compositions, LiOsO$_3$ and NaOsO$_3$ exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO$_3$ is a polar bad metal with a rhombohedral $R3c$ structure without