Angle-resolved photoemission spectroscopy of perovskite-type transition-metal oxides and their analyses using tight-binding band structure

Nowadays it has become feasible to perform angle-resolved photoemission spectroscopy (ARPES) measurements of transition-metal oxides with three-dimensional perovskite structures owing to the availability of high-quality single crystals of bulk and epitaxial thin films. In this article, we review recent experimental results and interpretation of ARPES data using empirical tight-binding band-structure calculations. Results are presented for SrVO$_3$ (SVO) bulk single crystals, and La$_{1-x}$Sr$_x$FeO$_3$ (LSFO) and La$_{1-x}$Sr$_x$MnO$_3$ (LSMO) thin films. In the case of SVO, from comparison of the experimental results with calculated surface electronic structure, we concluded that the obtained band dispersions reflect the bulk electronic structure. The experimental band structures of LSFO and LSMO were analyzed assuming the G-type antiferromagnetic state and the ferromagnetic state, respectively. We also demonstrated that the intrinsic uncertainty of the electron momentum perpendicular to the crystal surface is important for the interpretation of the ARPES results of three-dimensional materials.Comment: 25 pages, 12 figure

Photoemission study of TiO2/VO2 interfaces

We have measured photoemission spectra of two kinds of TiO$_2$-capped VO$_2$ thin films, namely, that with rutile-type TiO$_2$ (r-TiO$_2$/VO$_2$) and that with amorphous TiO$_2$ (a-TiO$_2$/VO$_2$) capping layers. Below the Metal-insulator transition temperature of the VO$_2$ thin films, $\sim 300$ K, metallic states were not observed for the interfaces with TiO$_2$, in contrast with the interfaces between the band insulator SrTiO$_3$ and the Mott insulator LaTiO$_3$ in spite of the fact that both TiO$_2$ and SrTiO$_3$ are band insulators with $d^0$ electronic configurations and both VO$_2$ and LaTiO$_3$ are Mott insulators with $d^1$ electronic configurations. We discuss possible origins of this difference and suggest the importance of the polarity discontinuity of the interfaces. Stronger incoherent part was observed in r-TiO$_2$/VO$_2$ than in a-TiO$_2$/VO$_2$, suggesting Ti-V atomic diffusion due to the higher deposition temperature for r-TiO$_2$/VO$_2$.Comment: 5 pages, 6 figure

Nonmagnetic Insulating States near the Mott Transitions on Lattices with Geometrical Frustration and Implications for κ\kappa-(ET)2_2Cu2(CN)3_2(CN)_3

We study phase diagrams of the Hubbard model on anisotropic triangular lattices, which also represents a model for $\kappa$-type BEDT-TTF compounds. In contrast with mean-field predictions, path-integral renormalization group calculations show a universal presence of nonmagnetic insulator sandwitched by antiferromagnetic insulator and paramagnetic metals. The nonmagnetic phase does not show a simple translational symmetry breakings such as flux phases, implying a genuine Mott insulator. We discuss possible relevance on the nonmagnetic insulating phase found in $\kappa$-(ET)$_2$Cu$_2(CN)_3$.Comment: 4pages including 7 figure

Thermodynamic Geometry of black hole in the deformed Horava-Lifshitz gravity

We investigate the thermodynamic geometry and phase transition of Kehagias-Sfetsos black hole in the deformed Horava-Lifshitz gravity with coupling constant $\lambda=1$. The phase transition in black hole thermodynamics is thought to be associated with the divergence of the capacities. And the structures of these divergent points are studied. We also find that the thermodynamic curvature produced by the Ruppeiner metric is positive definite for all $r_+ > r_-$ and is divergence at $\eta_2=0$ corresponded to the divergent points of $C_{\Phi}$ and $C_T$. These results suggest that the microstructure of the black hole has an effective repulsive interaction, which is very similar to the ideal gas of fermions. These may shine some light on the microstructure of the black hole.Comment: 5 pages, 3 figure

Simulations of Spinodal Nucleation in Systems with Elastic Interactions

Systems with long-range interactions quenched into a metastable state near the pseudospinodal exhibit nucleation that is qualitatively different than the classical nucleation observed near the coexistence curve. We have observed nucleation droplets in our Langevin simulations of a two-dimensional model of martensitic transformations and have determined that the structure of the nucleating droplet differs from the stable martensite structure. Our results, together with experimental measurements of the phonon dispersion curve, allow us to predict the nature of the droplet. These results have implications for nucleation in many solid-solid transitions and the structure of the final state

Effects of the Dzyaloshinskii-Moriya interaction on low energy magnetic excitations in copper benzoate

We have investigated the physical effects of the Dzyaloshinskii-Moriya (DM) interaction in copper benzoate. In the low field limit, the spin gap is found to vary as $H^{2/3}\ln ^{1/6}(J/\mu_BH_s)$ ($H_s$: an effective staggered field induced by the external field $H$)in agreement with the prediction of conformal field theory, while the staggered magnetization varies as $H^{1/3}$ and the $\ln^{1/3}(J/\mu_BH_s)$ correction predicted by conformal field theory is not confirmed.The linear scaling relation between the momentum shift and the magnetization is broken. We have determined the coupling constant of the DM interaction and have given a complete quantitative account for the field dependence of the spin gaps along all three principal axes, without resorting to additional interactions like interchain coupling. A crossover to strong applied field behavior is predicted for further experimental verification.Comment: 4 pages and 6 figures; text revised and additional information added for fig. 3 and a slight modification for fig.

Ab-initio electronic and magnetic structure in La_0.66Sr_0.33MnO_3: strain and correlation effects

The effects of tetragonal strain on electronic and magnetic properties of strontium-doped lanthanum manganite, La_{2/3}Sr_{1/3}MnO_3 (LSMO), are investigated by means of density-functional methods. As far as the structural properties are concerned, the comparison between theory and experiments for LSMO strained on the most commonly used substrates, shows an overall good agreement: the slight overestimate (at most of 1-1.5 %) for the equilibrium out-of-plane lattice constants points to possible defects in real samples. The inclusion of a Hubbard-like contribution on the Mn d states, according to the so-called "LSDA+U" approach, is rather ineffective from the structural point of view, but much more important from the electronic and magnetic point of view. In particular, full half-metallicity, which is missed within a bare density-functional approach, is recovered within LSDA+U, in agreement with experiments. Moreover, the half-metallic behavior, particularly relevant for spin-injection purposes, is independent on the chosen substrate and is achieved for all the considered in-plane lattice constants. More generally, strain effects are not seen to crucially affect the electronic structure: within the considered tetragonalization range, the minority gap is only slightly (i.e. by about 0.1-0.2 eV) affected by a tensile or compressive strain. Nevertheless, we show that the growth on a smaller in-plane lattice constant can stabilize the out-of-plane vs in-plane e_g orbital and significatively change their relative occupancy. Since e_g orbitals are key quantities for the double-exchange mechanism, strain effects are confirmed to be crucial for the resulting magnetic coupling.Comment: 16 pages, 7 figures, to be published on J. Phys.: Condensed Matte