Concept

Fonction de Wannier

Publications associées (69)

Enantiomerically Pure Alleno-Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis

New enantiomerically pure alleno-acetylenic macrocycles were prepd. by oxidative homocoupling of optically active 1,3-diethynylallenes. Enantiomer sepn. resulted from a combined strategy of synthesis and chiral HPLC techniques. Two other achiral stereoisom ...

2010

Image potential states as a quantum probe of graphene interfaces

Klaus Kern

Image potential states (IPSs) are electronic states localized in front of a surface in a potential well, formed by the surface projected bulk band gap on one side and the image potential barrier on the other. In the limit of a two-dimensional solid, a doub ...

2010

Electronic Structure and Transport Properties of Ternary Skutterudite: CoX(3/2)Y(3/2)

Nicola Marzari, Boris Kozinsky

Electronic properties of ternary skutterudites AX(3/2)Y(3/2) (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maxi ...

Materials Research Society2009

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled k points in reciprocal space. In this work, we investiga ...

2009

wannier90: A tool for obtaining maximally-localised Wannier functions

Nicola Marzari

We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in re ...

2008

Excitation energy map of high-energy dispersion anomalies in cuprates

Helmuth Berger

The anomalous high-energy dispersion of the conductance band in the high-T-c superconductor Bi(Pb)(2)Sr2CaCu2O8+delta (Pb-Bi2212) has been extensively mapped by angle-resolved photoemission spectroscopy as a function of excitation energy in the range from ...

2008

Exponential localization of Wannier functions in insulators

Nicola Marzari

The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of analytic quasi- ...

2007

Wannier functions and exchange integrals: The example ofLiCu2O2

Frédéric Mila

Starting from a single band Hubbard model in the Wannier function basis, we revisit the problem of the ligand contribution to exchange and derive explicit formulas for the exchange integrals in metal oxide compounds in terms of atomic parameters that can b ...

2007

Momentum and energy dependence of the anomalous high-energy dispersion in the electronic structure of high temperature superconductors

Helmuth Berger

Using high-resolution angle-resolved photoemission spectroscopy we have studied the momentum and photon energy dependence of the anomalous high-energy dispersion, termed waterfalls, between the Fermi level and 1 eV binding energy in several high-T-c superc ...

American Physical Society2007

Mixed Wannier-Bloch functions for electrons and phonons in periodic systems

Alfredo Pasquarello

We introduce mixed Wannier-Bloch functions for studying electronic and vibrational spectra of periodic systems. These functions carry both spatial localization and limited spectral broadening, thereby combining the advantages of descriptions based on energ ...

2006

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