Structural and superconducting transition in selenium under high pressures

First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed in selenium. The calculated transition pressure is 30 GPa lower than the observed one, but the calculated pressure dependence of the lattice parameters agrees fairly well with the observations in a wide range of pressure. We estimate the superconducting transition temperature $T_{\rm c}$ of both the $\beta$-Po and the bcc phases by calculating the phonon dispersion and the electron-phonon interaction on the basis of density-functional perturbation theory. The calculated $T_{\rm c}$ shows a characteristic pressure dependence, i.e. it is rather pressure independent in the $\beta$-Po phase, shows a discontinuous jump at the transition from $\beta$-Po to bcc, and then decreases rapidly with increasing pressure in the bcc phase.Comment: 8 pages, 11 figure

Linear-response theory and lattice dynamics: a muffin-tin orbital approach

A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for representing first-order corrections to the one-electron wave functions. As an application we calculate phonon dispersions in Si and NbC and find good agreement with experiments.Comment: 18 pages, Revtex, 2 ps figures, uuencoded, gzip'ed, tar'ed fil

Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems

We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure of solids. We apply the method to study the phonon dispersions of a prototype Mott insulator NiO. Our results show overall much better agreement with experiment than the corresponding local density predictions.Comment: 4 pages, 2 figure

Acoustical-Mode-Driven Electron-Phonon Coupling in Transition-Metal Diborides

We show that the electron-phonon coupling in the transition-metal diborides NbB2 and TaB2 is dominated by the longitudinal acoustical (LA) mode, in contrast to the optical E_{2g} mode dominated coupling in MgB2. Our ab initio results, described in terms of phonon dispersion, linewidth, and partial electron-phonon coupling along Gamma to A, also show that (i) NbB2 and TaB2 have a relatively weak electron-phonon coupling, (ii) the E_{2g} linewidth is an order of magnitude larger in MgB2 than in NbB2 or TaB2, (iii) the E_{2g} frequency in NbB2 and TaB2 is considerably higher than in MgB2, and (iv) the LA frequency at A for TaB2 is almost half of that of MgB2 or NbB2.Comment: 4 pages, 4 figures, and 1 tabl

Extracting the electron--boson spectral function α2\alpha^2F(ω\omega) from infrared and photoemission data using inverse theory

We present a new method of extracting electron-boson spectral function $\alpha^2$F($\omega$) from infrared and photoemission data. This procedure is based on inverse theory and will be shown to be superior to previous techniques. Numerical implementation of the algorithm is presented in detail and then used to accurately determine the doping and temperature dependence of the spectral function in several families of high-T$_c$ superconductors. Principal limitations of extracting $\alpha^2$F($\omega$) from experimental data will be pointed out. We directly compare the IR and ARPES $\alpha^2$F($\omega$) and discuss the resonance structure in the spectra in terms of existing theoretical models

Out-of-plane instability and electron-phonon contribution to s- and d-wave pairing in high-temperature superconductors; LDA linear-response calculation for doped CaCuO2 and a generic tight-binding model

The equilibrium structure, energy bands, phonon dispersions, and s- and d-channel electron-phonon interactions (EPIs) are calculated for the infinite-layer superconductor CaCuO2 doped with 0.24 holes per CuO2. The LDA and the linear-response full-potential LMTO method were used. In the equilibrium structure, oxygen is found to buckle slightly out of the plane and, as a result, the characters of the energy bands near EF are found to be similar to those of other optimally doped HTSCs. For the EPI we find lambda(s)=0.4, in accord with previous LDA calculations for YBa2Cu3O7. This supports the common belief that the EPI mechanism alone is insufficient to explain HTSC. Lambda(x^2-y^2) is found to be positive and nearly as large as lambda(s). This is surprising and indicates that the EPI could enhance some other d-wave pairing mechanism. Like in YBa2Cu3O7, the buckling modes contribute significantly to the EPI, although these contributions are proportional to the static buckling and would vanish for flat planes. These numerical results can be understood from a generic tight-binding model originally derived from the LDA bands of YBa2Cu3O7. In the future, the role of anharmonicity of the buckling-modes and the influence of the spin-fluctuations should be investigated.Comment: 19 pages, 9 Postscript figures, Late

Role of Boron p-Electrons and Holes in Superconducting MgB2, and other Diborides: A Fully-Relaxed, Full-Potential Electronic Structure Study

We present the results of fully-relaxed, full-potential electronic structure calculations for the new superconductor MgB2, and BeB2, NaB2, and AlB2, using density-functional-based methods. Our results described in terms of (i) density of states (DOS), (ii) band-structure, and (iii) the DOS and the charge density around the Fermi energy EF, clearly show the importance of B p-band for superconductivity. In particular, we show that around EF, the charge density in MgB2, BeB2 and NaB2 is planar and is associated with the B plane. For BeB2 and NaB2, our results indicate qualitative similarities but significant quantitative differences in their electronic structure due to different lattice constants a and c.Comment: 4 pages, 4 figures, Submitted to Phys Rev. Lett. on March 6, 2001; resubmission on April 2

Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body-theory methods

Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations -- where electrons are treated in the local-density approximation, and phonons and the electron-phonon interaction are treated within linear response -- predict an electron-phonon spectral function alpha^2 F(omega) which translates into a relative tunneling conductance that agrees with experiment to within one part in 1000. The many-body theory calculations -- where alpha^2 F(omega) is extracted from tunneling data by means of the McMillan-Rowell tunneling inversion method -- provide spectral functions that depend strongly on details of the inversion process. For the the most important moment of alpha^2 F(omega), the mass-renormalization parameter lambda, we report 0.9 +/- 0.1, in contrast to the value 0.805 quoted for nearly three decades in the literature. The ab initio calculations also provide the transport electron-phonon spectral function alpha_{tr}^2 F(omega), from which we calculate the resistivity as a function of temperature in good agreement with experiment.Comment: 16 pages, 5 figure

Continuous Time Quantum Monte Carlo Method for Fermions: Beyond Auxiliary Field Framework

Numerically exact continuous-time Quantum Monte Carlo algorithm for finite fermionic systems with non-local interactions is proposed. The scheme is particularly applicable for general multi-band time-dependent correlations since it does not invoke Hubbard-Stratonovich transformation. The present determinantal grand-canonical method is based on a stochastic series expansion for the partition function in the interaction representation. The results for the Green function and for the time-dependent susceptibility of multi-orbital super-symmetric impurity model with a spin-flip interaction are presented

Magnons in real materials from density-functional theory

We present an implementation of the adiabatic spin-wave dynamics of Niu and Kleinman. This technique allows to decouple the spin and charge excitations of a many-electron system using a generalization of the adiabatic approximation. The only input for the spin-wave equations of motion are the energies and Berry curvatures of many-electron states describing frozen spin spirals. The latter are computed using a newly developed technique based on constrained density-functional theory, within the local spin density approximation and the pseudo-potential plane-wave method. Calculations for iron show an excellent agreement with experiments.Comment: 1 LaTeX file and 1 postscript figur