Concept

Fonction de Wannier

Publications associées (69)

Wannier functions characterization of floating bonds in a-Si

We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. ...

2001

First-principles study of structural, electronic, dynamical, and dielectric properties of zircon

Alfredo Pasquarello

We investigate structural, electronic, dynamical, and dielectric properties of zircon (ZrSiO4) within density-functional theory. The atomic structure is fully relaxed and the structural parameters are found to differ by less than 1.5% from the experimental ...

2001

Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen

Nicola Marzari

We have constructed maximally localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from local-density approximation and tight-binding Bloch wave functions. Each occupied Wannier function can be associate ...

2000

Maximally-localized Wannier functions in perovskites: Cubic BaTiO3

Nicola Marzari

The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary transformations, car ...

Amer Inst Physics1998

Maximally localized generalized Wannier functions for composite energy bands

Nicola Marzari

We discuss a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ''generalized Wannier functions'' we mean a set of localized orthonormal orbitals spanning the ...

1997

Incomplete charge-density-wave gap opening in orthorhombic Mo4O11

Giorgio Margaritondo, László Forró, Helmuth Berger

Using angle-resolved photoemission, we report the first observation of an incomplete charge-density-wave (CDW) gap opening for the quasi-two-dimensional material Mo4O11. Our data indicate that the gap opening occurs over a range of 0.5 (A)ngstrom(-1) in th ...

1996

Localized Electronic States and Photoemission Superconduction Condensate in Bi2sr2cacu2o8+X

Giorgio Margaritondo

We present the first detailed angle-resolved photoemission evidence that there are two types of carriers that contribute to the photoemission superconducting condensate in Bi2Sr2CaCu2O8+x. Our data indicate that both itinerant and somewhat localized normal ...

1995

Indirect-Gap Alxga1-Xas and Its Similarity to Gap

We report on luminescence, transmission and luminescence excitation measurements on indirect-gap AlxGa1-xAs in the composition range 0.42 less than or equal to x less than or equal to 0.86. The phonon coupling strength in transitions of bound excitons is i ...

1995

Localized Electronic States and the Superconducting Gap in Bi2sr2cacu2o8+Y

Giorgio Margaritondo

Angle-resolved photoemission data taken on some Bi2Sr2CaCu2O8+y single crystals exhibit the formation of a superconducting gap in the absence of a quasiparticle normal state band. We observe the opening of the superconducting gap in the same regions of the ...

1994

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