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Register a new userComparative study of the electronic structures of the In and Sn/In2O3 (111) interfaces
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Added by
Maryam Nazarzadehmoafi
Publication date
2015
fields
Physics
and research's language is
English
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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.
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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 are half-metals, with the minority $t_{2g}$ states at the Fermi level. Magnetite remains a metal in a cubic phase even at large values of $U$. The metal-insulator transition is induced by the $X_3$ phonon, which lowers the total energy and stabilizes the charge-orbital ordering. Fe$_2$SiO$_4$ transforms to a Mott insulating state for $U>2$ eV with a gap $Delta_gsim U$. The antiferromagnetic interactions induce the tetragonal distortion, which releases the geometrical frustration and stabilizes the long-range order. The differences of electronic structures in the high-symmetry cubic phases and the distorted low-symmetry phases of both spinels are discussed.
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. Results show that the strong hybridization of Ti-O and Bi-O lead to the corresponding mechanisms for stabilizing the distorted structure. The spontaneous polarization of 59.4 mu C/cm2 and 27.6 mu C/cm2 were calculated for BiFeO3 and BaTiO3 respectively, using berry phase method within the modern theory of polarization. The stereochemical activity of Bi-6s long-pair, which was the driven mechanism for ferroelectricity in BiFeO3, was able to produce greater polarization than the Ti off-centring displacement in BaTiO3. New multiferroic perovskite type materials combined with these two ferroelectric instabilities were predicted to have a better ferromagnetic ordering in comparison with BiFeO3.
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). A number of practical algorithms to take into account dispersion interactions are tested, from empirical Grimme corrections to many-body dispersion schemes. Due to the utmost technical accuracy achieved in the calculations, nearly degenerate energy-volume curves of different polytypes are resolved, and the conclusions concerning the relative stability of competing polytypes drawn. The predictions are done as for how the equilibrium between different polytypes will be shifted under the effect of hydrostatic pressure. The band structures are inspected under the angle of identifying features specific for different polytypes, and with respect to modifications of the band dispersions brought about by the use of modified Becke-Johnson (mBJ) scheme for the exchange-correlation (XC) potential. As another way to improve the predictions of band gaps values, hybrid functional calculations according to the HSE06 scheme are performed for the band structures, and the relation with the mBJ results discussed. Both methods nicely agree with experimental results and with state-of-the-art GW calculations. Some discrepancies are identified in cases of close competition between the direct and indirect gap (e.g., in GaSe); moreover, the accurate placement of bands revealing relatively localized states is slightly different according to mBJ and HSE06 schemes.
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 Marks and Plass [Phys. Rev. Lett.75, 2172 (1995)], those proposed recently by Erwin [Phys. Rev. Lett.91, 206101 (2003)], and a completely new structure that was found during our structural optimizations. We study in detail the energetics and the structural and electronic properties of the different models. For the two most stable models, we also calculate the change in the surface energy as a function of the content of silicon adatoms for a realistic range of concentrations. Our new model is the energetically most favorable in the range of low adatom concentrations, while Erwins 5x2 model becomes favorable for larger adatom concentrations. The crossing between the surface energies of both structures is found close to 1/2 adatoms per 5x2 unit cell, i.e. near the maximum adatom coverage observed in the experiments. Both models, the new structure and Erwins 5x2 model, seem to provide a good description of many of the available experimental data, particularly of the angle-resolved photoemission measurements.
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 the presence of long-range magnetic order, whereas NaOsO$_3$ is a $G$-type antiferromagnetic insulator with an orthorhombic $Pnma$ structure. By means of comparative first-principles DFT+$U$ calculations with the inclusion of the spin-orbit coupling, we ($i$) identify the origin of the different structural ($R3c$ vs. $Pnma$) properties using a symmetry-adapted soft mode analysis, ($ii$) provide evidence that all considered exchange-correlation functionals (LDA, PBE, PBEsol, SCAN, and HSE06) and the spin disordered polymorphous descriptions are unsatisfactory to accurately describe the electronic and magnetic properties of both systems simultaneously, and ($iii$) clarify that the distinct electronic (metallic vs. insulating) properties originates mainly from a cooperative steric and magnetic effect. Finally, we find that although at ambient pressure LiOsO$_3$ with a $Pnma$ symmetry and NaOsO$_3$ with a $Rbar{3}c$ symmetry are energetically unfavorable, they do not show soft phonons and therefore are dynamically stable. A pressure-induced structural phase transition from $R3c$ to $Pnma$ for LiOsO$_3$ is predicted, whereas for NaOsO$_3$ no symmetry change is discerned in the considered pressure range.
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