Fermi-Dirac distribution in<i>ab initio</i>Green’s-function calculations

Wildberger, K.; Láng, P.; Zeller, R.; Dederichs, P. H.

doi:10.1103/physrevb.52.11502

Cited by 112 publications

(74 citation statements)

References 17 publications

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“…This contour integral can be evaluated with much fewer energy points, because the sharp structures of the Green's function and the density of states ͑DOS͒ are smoothening out quite rapidly when going away from the real axis. In this work a recent extension to finite temperatures, 22 based on a Fermi-Dirac distribution for the occupation function, is used. A half-rectangle-shaped contour starting at E B and an electronic temperature of T ϭ800 K with five Matsubara points are used, so the horizontal line extending to the infinity lies 10kT (Ϸ160 mRy) above the real axis.…”

Section: A Bulk Calculationmentioning

confidence: 99%

Lattice relaxations and hyperfine fields of heavy impurities in Fe

et al. 2000

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We present first-principles calculations of the lattice relaxations and hyperfine fields of heavy impurities in bcc Fe. We consider impurities of the 5sp and 6sp series, containing the largest atoms in the periodic table.As an application we calculate the hyperfine fields of these impurities and in particular the effects of lattice relaxations on these fields. The calculations are based on a full-potential Korringa-Kohn-Rostoker Green'sfunction method for defects and employ the local spin-density approximation for the exchange and correlation effects. The nonspherical parts of the potential and the charge density are included in the calculations and the forces are calculated by an ionic version of the Hellmann-Feynman theorem. The resulting lattice relaxations are relatively small, even for the largest impurities considered. The comparison of the calculated hyperfine fields with the experimental data shows that the inclusion of lattice relaxations improves the overall agreement with experiment.

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Section: A Bulk Calculationmentioning

confidence: 99%

Lattice relaxations and hyperfine fields of heavy impurities in Fe

et al. 2000

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“…Such a separation is attractive since I 1 can be calculated through use of a regular energy contour in the complex plane 29 with a modest k and energy mesh. In Refs.…”

Section: Calculation Of the Kohn-sham Susceptibilitymentioning

confidence: 99%

Theory of local dynamical magnetic susceptibilities from the Korringa-Kohn-Rostoker Green function method

et al. 2011

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Within the framework of time-dependent density functional theory combined with the Korringa-Kohn-Rostoker Green function formalism, we present a real-space methodology to investigate dynamical magnetic excitations from first principles. We set forth a scheme which enables one to deduce the correct effective Coulomb potential needed to preserve the spin-invariance signature in the dynamical susceptibilities, that is, the Goldstone mode. We use our approach to explore the spin dynamics of 3d adatoms and different dimers deposited on a Cu(001) with emphasis on their decay to particle-hole pairs.

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“…Given { } N is fixed. If, at temperature T=0, the system is in contact with one particle's reservoir at the chemical potential µ, the energy functional which has to be minimized, in order to derive the optimal choice of { } i u , is the Legendre transform of { } i u E [10] {…”

Section: The Variational Methodsmentioning

confidence: 99%

Insulator-metal transition in biased finite polyyne systems

Magna

Deretzis

2009

Eur. Phys. J. B

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A method for the study of the electronic transport in strongly coupled electron-phonon systems is formalized and applied to a model of polyyne chains biased through metallic Au leads. We derive a stationary non equilibrium polaronic theory in the general framework of a variational formulation. The numerical procedure we propose can be readily applied if the electron-phonon interaction in the device hamiltonian can be approximated as an effective single particle electron hamiltonian. Using this approach, we predict that finite polyyne chains should manifest an insulator-metal transition driven by the non-equilibrium charging which inhibits the Peierls instability characterizing the equilibrium state.

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Fermi-Dirac distribution inab initioGreen’s-function calculations

Cited by 112 publications

References 17 publications

Lattice relaxations and hyperfine fields of heavy impurities in Fe

Lattice relaxations and hyperfine fields of heavy impurities in Fe

Theory of local dynamical magnetic susceptibilities from the Korringa-Kohn-Rostoker Green function method

Insulator-metal transition in biased finite polyyne systems

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