Electron correlations for ground state properties of group IV semiconductors

Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the coupled electron pair approximation (CEPA), by means of increments obtained for localized bond orbitals and for pairs and triples of such bonds. Combining these results with corresponding Hartree-Fock (HF) data, we recover about 95 % of the experimental cohesive energies. Lattice constants are overestimated at the HF level by about 1.5 %; correlation effects reduce these deviations to values which are within the error bounds of this method. A similar behavior is found for the bulk modulus: the HF values which are significantly too high are reduced by correlation effects to about 97 % of the experimental values.Comment: 22 pages, latex, 2 figure

Pressure-dependence of electron-phonon coupling and the superconducting phase in hcp Fe - a linear response study

A recent experiment by Shimizu et al. has provided evidence of a superconducting phase in hcp Fe under pressure. To study the pressure-dependence of this superconducting phase we have calculated the phonon frequencies and the electron-phonon coupling in hcp Fe as a function of the lattice parameter, using the linear response (LR) scheme and the full potential linear muffin-tin orbital (FP-LMTO) method. Calculated phonon spectra and the Eliashberg functions $\alpha^2 F$ indicate that conventional s-wave electron-phonon coupling can definitely account for the appearance of the superconducting phase in hcp Fe. However, the observed change in the transition temperature with increasing pressure is far too rapid compared with the calculated results. For comparison with the linear response results, we have computed the electron-phonon coupling also by using the rigid muffin-tin (RMT) approximation. From both the LR and the RMT results it appears that electron-phonon interaction alone cannot explain the small range of volume over which superconductivity is observed. It is shown that ferromagnetic/antiferromagnetic spin fluctuations as well as scattering from magnetic impurities (spin-ordered clusters) can account for the observed values of the transition temperatures but cannot substantially improve the agreeemnt between the calculated and observed presure/volume range of the superconducting phase. A simplified treatment of p-wave pairing leads to extremely small ($\leq 10^{-2}$ K) transition temperatures. Thus our calculations seem to rule out both $s$- and $p$- wave superconductivity in hcp Fe.Comment: 12 pages, submitted to PR

Intra- site 4f-5d electronic correlations in the quadrupolar model of the gamma-alpha phase transition in Ce

As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter- site electron correlations involving one localized 4f-electron and one conduction 5d-electron per atom. The model is used to calculate the crystal field of $\gamma$-Ce and the temperature evolution of the mean-field of $\alpha$-Ce. The formalism can be applied to crystals where quadrupolar ordering involves several electrons on the same site.Comment: 12 pages, 2 figures, 4 tables, submitted to Phys. Rev.

Density functional theory of f-band metals : lanthanum, cerium and thorium

On a effectué des calculs self-consistents et relativistes de la structure de bande pour les phases cubiques à face centrée du lanthane, du cérium et du thorium à l'aide de la méthode "linear muffin tin orbital" (LMTO) et de l'approximation de la densité de spin locale (LSD) pour l'échange et la corrélation. On donne des résultats pour la distance d'équilibre, le module de compression, la susceptibilité de spin et l'élément de matrice de couplage entre électrons et phonons. Pour les trois métaux, on trouve une contribution importante des ondes partielles "f"à la cohésion. Au volume atomique, correspondant à la phase y, le cérium montre une instabilité ferromagnétique.Self-consistent relativistic band structure calculations for face centered cubic lanthanum, cerium and thorium have been performed using the linear muffin tin orbital (LMTO) method and the local spin density (LSD) approximation for exchange and correlation. Results are given for equilibrium distance, bulk modulus, spin susceptibility and electron phonon matrix element in each case. A significant contribution of f-partial waves to the crystal bonding for all three metals has been found. At the atomic volume corresponding to the γ-phase, cerium exhibits a ferromagnetic instability