نتایج جستجو برای: strongly correlatedsystem wannier function
تعداد نتایج: 1399746 فیلتر نتایج به سال:
We present a first-principles technique for investigating the electron-phonon interaction with millions of k points in the Brillouin zone, which exploits the spatial localization of electronic and lattice Wannier functions. We demonstrate the effectiveness of our technique by elucidating the phonon mechanism responsible for superconductivity in boron-doped diamond. Our calculated phonon self-en...
The puzzling nature of magnetic and lattice phase transitions of iron pnictides is investigated via a first-principles Wannier function analysis of representative parent compound LaOFeAs. A rare ferro-orbital ordering is found to give rise to the recently observed highly anisotropic magnetic coupling, and drive both phase transitions--without resorting to widely employed frustration or nesting ...
The quantum modes of a nonlinear Klein Gordon lattice have been computed numerically [L. Proville, Phys. Rev. B 71, 104306 (2005)]. The on-site nonlinearity has been found to lead to a phonon pairing and consequently some phonon bound states. In the present paper, the time dependent Wannier transform of these states is shown to exhibit a breather-like behavior, i.e., it is spatially localized a...
In the present paper we use the Wannier function basis to construct lattice approximations of the nonlinear Schrödinger equation with a periodic potential. We show that the nonlinear Schrödinger equation with a periodic potential is equivalent to a vector lattice with long-range interactions. For the case-example of the cosine potential we study the validity of the so-called tight-binding appro...
Metallic liquid silicon at 1787 K is investigated using x-ray Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parrinello molecular dynamics simulations. Our results show persistence of covalent bonding in liquid silicon and provide support for the occurrence of theoretically predicted liquid-liquid phase transition in supercooled liquid sta...
The electrical conductivity and structure of water between 2000-70,000 K and 0.1-3.7 g/cm3 is studied by finite temperature density functional theory (DFT). Proton conduction is investigated quantitatively by analyzing diffusion, the pair-correlation function, and Wannier center locations, while the electronic conduction is calculated in the Kubo-Greenwood formalism. The conductivity formulatio...
Excited states of ethylene-linked free-base porphyrin oligomers and polymer are studied using many-body perturbation theory (MBPT) within the GW approximation and the Bethe-Salpeter equation. Trends in the electronic levels with oligomer length are analysed and the correct long-range behaviour in the band gap is obtained. High polarizabilities and strong redshifts in the optical absorption peak...
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