Optical properties of germanium dioxide in the rutile structure

Abstract.: We present first-principles calculations for the optical properties of germanium dioxide in the rutile structure. The electronic band structure has been calculated self-consistently within the local density approximation using the full-potential linearized augmented plane wave method. The electronic band structure shows that the fundamental energy gap is direct at the center of the Brillouin zone. The determinant role of a band structure computation with respect to the analysis of the optical properties is discusse

Electronic structure and optical properties of TaC from the first principles calculation

Abstract.: The electronic and optical properties of tantalum carbide TaC have been calculated using the full-potential linearized augmented-plane-wave method within the local density approximation scheme for the exchange-correlation potential. We find that the optical spectra can be extremely sensitive to the Brillouin zone sampling. The influence of relativistic effects on the dielectric function is investigated. It is shown that the scalar-relativistic correction is much more important than spin-orbit coupling. Our results are found to be in good agreement with the available experimental data. The determinant role of a band structure computation with respect to the analysis of optical properties is discusse

Interaction induced collapse of a section of the Fermi sea in in the zig-zag Hubbard ladder

Using the next-nearest neighbor (zig-zag) Hubbard chain as an one dimemensional model, we investigate the influence of interactions on the position of the Fermi wavevectors with the density-matrix renormalization-group technique (DMRG). For suitable choices of the hopping parameters we observe that electron-electron correlations induce very different renormalizations for the two different Fermi wavevectors, which ultimately lead to a complete destruction of one section of the Fermi sea in a quantum critical point

Phase diagram of the half-filled Hubbard chain with next-nearest-neighbor hopping

We investigate the ground-state phase diagram of the half-filled one-dimensional Hubbard model with next-nearest-neighbor hopping using the Density-Matrix Renormalization Group technique as well as an unrestricted Hartree-Fock approximation. We find commensurate and incommensurate disordered magnetic insulating phases and a spin-gapped metallic phase in addition to the one-dimensional Heisenberg phase. At large on-site Coulomb repulsion $U$, we make contact with the phase diagram of the frustrated Heisenberg chain, which has spin-gapped phases for sufficiently large frustration. For weak $U$, sufficiently large next-nearest-neighbor hopping $t_2$ leads to a band structure with four Fermi points rather than two, producing a spin-gapped metallic phase. As $U$ is increased in this regime, the system undergoes a Mott-Hubbard transition to a frustrated antiferromagnetic insulator

An electron correlation originated negative magnetoresistance in a system having a partly flat band

Inspired from an experimentally examined organic conductor, a novel mechanism for negative magnetoresistance is proposed for repulsively interacting electrons on a lattice whose band dispersion contains a flat portion (a flat bottom below a dispersive part here). When the Fermi level lies in the flat part, the electron correlation should cause ferromagnetic spin fluctuations to develop with an enhanced susceptibility. A relatively small magnetic field will then shift the majority-spin Fermi level to the dispersive part, resulting in a negative magnetoresistance. We have actually confirmed the idea by calculating the conductivity in magnetic fields, with the fluctuation exchange approximation, for the repulsive Hubbard model on a square lattice having a large second nearest-neighbor hopping.Comment: RevTex, 5 figures in Postscript, to be published in Phys. Rev.

Jahn–Teller instability in cationic boron and carbon buckyballs B₈₀⁺ and C₆₀⁺: a comparative study

This paper investigates the Jahn–Teller effect in the icosahedral cation B80+ and compares the descent in symmetry with that in C60+. For both cations the icosahedral ground state is a 2Hu state, which exhibits a H [multiply sign in circle] (g ⊕ 2h) Jahn–Teller instability. A detailed construction of the potential energy surface of B80+ using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d), PBE/TZP and PBE/6-31G(d) shows that, contrary to C60+, which prefers D5d symmetry, the ground state of B80+ adopts S6 point group symmetry. A D3d structure is identified as a saddle point among the S6 minima of B80+. The distortion of D3d to S6 in B80+ is attributed to a superposition of Jahn–Teller and pseudo-Jahn–Teller effects. Imaginary modes, transforming as the gg representation, which are present in neutral icosahedral B80, form the dominant symmetry breaking active modes. The pronounced difference between the JT effects in the boron and carbon buckyball cations is due to the plasticity of the boron caps. The calculated Jahn–Teller stabilization of B80+ is nearly 1549 cm−1 (PBE/TZP), which exceeds the stabilization of 596 cm−1 computed for C60+ at the same level

Relationship between spiral and ferromagnetic states in the Hubbard model in the thermodynamic limit

We explore how the spiral spin(SP) state, a spin singlet known to accompany fully-polarized ferromagnetic (F) states in the Hubbard model, is related with the F state in the thermodynamic limit using the density matrix renormalization group and exact diagonalization. We first obtain an indication that when the F state is the ground state the SP state is also eligible as the ground state in that limit. We then follow the general argument by Koma and Tasaki [J. Stat. Phys. {\bf 76}, 745 (1994)] to find that: (i) The SP state possesses a kind of order parameter. (ii) Although the SP state does not break the SU(2) symmetry in finite systems, it does so in the thermodynamic limit by making a linear combination with other states that are degenerate in that limit. We also calculate the one-particle spectral function and dynamical spin and charge susceptibilities for various 1D finite-size lattices. We find that the excitation spectrum of the SP state and the F state is almost identical. Our present results suggest that the SP and the F states are equivalent in the thermodynamic limit. These properties may be exploited to determine the magnetic phase diagram from finite-size studies.Comment: 17 figures, to be published in Phys. Rev.

Electronic States and Superconducting Transition Temperature based on the Tomonaga-Luttinger liquid in Pr2_{2}Ba4_{4}Cu7_{7}O15−δ_{15-\delta}

An NQR experiment revealed superconductivity of Pr$_2$Ba$_4$Cu$_7$O$_{15-\delta}$ (Pr247) to be realized on CuO double chain layers and suggests possibility of novel one-dimensional(1D) superconductivity. To clarify the nature of the 1D superconductivity, we calculate the band dispersions of Pr247 by using the generalized gradient approximation(GGA). It indicates that Fermi surface of CuO double chains is well described to the electronic structure of a quasi-1D system. Assuming the zigzag Hubbard chain model to be an effective model of the system, we derive tight binding parameters of the model from a fit to the result of GGA. Based on the Tomonaga-Luttinger liquid theory, we estimate transition temperature ($T_c$) of the quasi-1D zigzag Hubbard model from the calculated value of the Luttinger liquid parameter $K_{\rho}$. The result of $T_c$ is consistent with that of experiments in Pr247 and it suggests that the mechanism of the superconductivity is well understood within the concept of the Tomonaga-Luttinger liquid.Comment: 4 pages, 5 figure

Fermi surface renormalization in Hubbard ladders

We derive the one-loop renormalization equations for the shift in the Fermi-wavevectors for one-dimensional interacting models with four Fermi-points (two left and two right movers) and two Fermi velocities v_1 and v_2. We find the shift to be proportional to (v_1-v_2)U^2, where U is the Hubbard-U. Our results apply to the Hubbard ladder and to the t_1-t_2 Hubbard model. The Fermi-sea with fewer particles tends to empty. The stability of a saddle point due to shifts of the Fermi-energy and the shift of the Fermi-wavevector at the Mott-Hubbard transition are discussed.Comment: 5 pages, 4 Postscript figure