Towards first-principles understanding of the metal-insulator transition in fluid alkali metals

By treating the electron-ion interaction as perturbation in the first-principles Hamiltonian, we have calculated the density response functions of a fluid alkali metal to find an interesting charge instability due to anomalous electronic density fluctuations occurring at some finite wave vector {\bi Q} in a dilute fluid phase above the liquid-gas critical point. Since |{\bi Q}| is smaller than the diameter of the Fermi surface, this instability necessarily impedes the electric conduction, implying its close relevance to the metal-insulator transition in fluid alkali metals.Comment: 11 pages, 5 figure

Wigner-Mott scaling of transport near the two-dimensional metal-insulator transition

Electron-electron scattering usually dominates the transport in strongly correlated materials. It typically leads to pronounced resistivity maxima in the incoherent regime around the coherence temperature $T^{*}$, reflecting the tendency of carriers to undergo Mott localization following the demise of the Fermi liquid. This behavior is best pronounced in the vicinity of interaction-driven (Mott-like) metal-insulator transitions, where the $T^{*}$ decreases, while the resistivity maximum $\rho_{max}$ increases. Here we show that, in this regime, the entire family of resistivity curves displays a characteristic scaling behavior $\rho(T)/\rho_{max}\approx F(T/T_{max}),$ while the $\rho_{max}$ and $T_{max}\sim T^{*}$ assume a powerlaw dependence on the quasi-particle effective mass $m^{*}$. Remarkably, precisely such trends are found from an appropriate scaling analysis of experimental data obtained from diluted two-dimensional electron gases in zero magnetic fields. Our analysis provides strong evidence that inelastic electron-electron scattering -- and not disorder effects -- dominates finite temperature transport in these systems, validating the Wigner-Mott picture of the two-dimensional metal-insulator transition.Comment: 7 page

Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volume collapse during the pressure-induced transformation in iron - from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface (yet all the atomic and cell degrees of freedom are continuous); the calculated pressure jump of 25 GPa is related to the observed 25 GPa spread in measured coexistence pressures arising from martensitic and coherency stresses in samples. Our results agree with experiments, but necessarily differ from those arising from drag and restricted parametrization methods having improperly constrained or uncontrolled degrees of freedom.Comment: 7 pages, 7 figure

Seebeck effect in the conducting LaAlO_{3}/SrTiO_{3} interface

The observation of metallic behavior at the interface between insulating oxides has triggered worldwide efforts to shed light on the physics of these systems and clarify some still open issues, among which the dimensional character of the conducting system. In order to address this issue, we measure electrical transport (Seebeck effect, Hall effect and conductivity) in LaAlO_{3}/SrTiO_{3} interfaces and, for comparison, in a doped SrTiO_{3} bulk single crystal. In these experiments, the carrier concentration is tuned, using the field effect in a back gate geometry. The combined analysis of all experimental data at 77 K indicates that the thickness of the conducting layer is ~7 nm and that the Seebeck effect data are well described by a two-dimensional (2D) density of states. We find that the back gate voltage is effective in varying not only the charge density, but also the thickness of the conducting layer, which is found to change by a factor of ~2, using an electric field between -4 and +4MV/m at 77K. No enhancement of the Seebeck effect due to the electronic confinement and no evidence for two-dimensional quantization steps are observed at the interfaces.Comment: 15 pages, 5 figure

Analysis of broadband microwave conductivity and permittivity measurements of semiconducting materials

We perform broadband phase sensitive measurements of the reflection coefficient from 45 MHz up to 20 GHz employing a vector network analyzer with a 2.4 mm coaxial sensor which is terminated by the sample under test. While the material parameters (conductivity and permittivity) can be easily extracted from the obtained impedance data if the sample is metallic, no direct solution is possible if the material under investigation is an insulator. Focusing on doped semiconductors with largely varying conductivity, here we present a closed calibration and evaluation procedure for frequencies up to 5 GHz, based on the rigorous solution for the electromagnetic field distribution inside the sample combined with the variational principle; basically no limiting assumptions are necessary. A simple static model based on the electric current distribution proves to yield the same frequency dependence of the complex conductivity up to 1 GHz. After a critical discussion we apply the developed method to the hopping transport in Si:P at temperature down to 1 K.Comment: 9 pages, 10 figures, accepted for publication in the Journal of Applied Physic

Low-energy excitations of the one-dimensional half-filled SU(4) Hubbard model with an attractive on-site interaction: Density-matrix renormalization-group calculations and perturbation theory

We investigate low-energy excitations of the one-dimensional half-filled SU(4) Hubbard model with an attractive on-site interaction U < 0 using the density matrix renormalization group method as well as a perturbation theory. We find that the ground state is a charge density wave state with a long range order. The ground state is completely incompressible since all the excitations are gapful. The charge gap which is the same as the four-particle excitation gap is a non-monotonic function of U, while the spin gap and others increase with increasing |U| and have linear asymptotic behaviors.Comment: 4 pages, 3 figures, submitte

First order Mott transition at zero temperature in two dimensions: Variational plaquette study

The nature of the metal-insulator Mott transition at zero temperature has been discussed for a number of years. Whether it occurs through a quantum critical point or through a first order transition is expected to profoundly influence the nature of the finite temperature phase diagram. In this paper, we study the zero temperature Mott transition in the two-dimensional Hubbard model on the square lattice with the variational cluster approximation. This takes into account the influence of antiferromagnetic short-range correlations. By contrast to single-site dynamical mean-field theory, the transition turns out to be first order even at zero temperature.Comment: 6 pages, 5 figures, version 2 with additional results for 8 bath site

Epitaxial Growth of La1/3_{1/3}Sr2/3_{2/3}FeO3_3 thin films by laser ablation

We report on the synthesis of high quality La$_{1/3}$Sr$_{2/3}$FeO$_3$ (LSFO) thin films using the pulsed laser deposition technique on both SrTiO$_3$ (STO) and LaAlO$_3$ (LAO) substrates (100)-oriented. From X-Ray diffraction (XRD) studies, we find that the films have an out-of-plane lattice parameter around 0.3865nm, almost independent of the substrate (i.e. the nature of the strains). The transport properties reveal that, while LSFO films deposited on STO exhibit an anomaly in the resistivity vs temperature at 180K (corresponding to the charge-ordered transition and associated with a transition from a paramagnetic to an antiferromagnetic state), the films grown on LAO display a very small magnetoresistance behavior and present an hysteresis around 270K under the application of a 4T magnetic field. The changes in transport properties between both substrates are discussed and compared with the corresponding single crystals.Comment: 9 pages, 4 figure

Coulomb corrections to the extrinsic spin-Hall effect of a two-dimensional electron gas

We develop the microscopic theory of the extrinsic spin Hall conductivity of a two-dimensional electron gas, including skew-scattering, side-jump, and Coulomb interaction effects. We find that while the spin-Hall conductivity connected with the side-jump is independent of the strength of electron-electron interactions, the skew-scattering term is reduced by the spin-Coulomb drag, so the total spin current and the total spin-Hall conductivity are reduced for typical experimental mobilities. Further, we predict that in paramagnetic systems the spin-Coulomb drag reduces the spin accumulations in two different ways: (i) directly through the reduction of the skew-scattering contribution (ii) indirectly through the reduction of the spin diffusion length. Explicit expressions for the various contributions to the spin Hall conductivity are obtained using an exactly solvable model of the skew-scattering.Comment: The Coulomb corrections to the spin-Hall conductivity and spin accumulations to first order in strength of spin-orbit coupling and electron-electron interactions are include

Strain induced pressure effect in pulsed laser deposited thin films of the strongly correlated oxide V2O3

V2O3 thin films about 10 nm thick were grown on Al2O3 (0001) by pulsed laser deposition. The XRD analysis is in agreement with R-3c space group. Some of them exhibit the metal / insulator transition characteristic of V2O3 bulk material and others samples exhibit a metallic behavior. For the latter, the XPS analysis indicates an oxidation state of +III for vanadium. There is no metal / insulator transition around 150 K in this sample and a strongly correlated Fermi liquid rho = AT2 behavior of the resistivity at low temperature is observed, with a value of A of 1.2 10-4 ohm cm, 3 times larger than the bulk value at 25 kbar