Ab Initio Electron-Phonon Interactions in Correlated Electron Systems
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
The phonon dispersion curves of cubic acetylene, tetragonal urea, and monoclinic sodium carbonate are calculated from the generic force field using the direct method. The force constants of the dynamical matrix are determined from the forces induced by the ...
We consider an electron-phonon system in two and three dimensions on square, hexagonal, and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a reflection positive H ...
The ab initio mol. dynamics method developed by Car and Parrinello combines an electronic structure method based on d. functional theory (DFT) with a classical mol. dynamics scheme. This provides a powerful, parameter-free tool to study the dynamics of mol ...
The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended f ...
We briefly review some recent photoelectron spectroscopy (PES) studies of quasi one- and two-dimensional metallic systems. We discuss the spectral features of a metallic system, the expected fingerprints of the metal-insulator transition and some experimen ...
Angle-resolved photoemission (ARPES) on the quasi-one-dimensional conductor (TaSe4)(2)I shows a hidden Fermi-surface crossing in its metallic state and the opening of a Peierls gap at low temperatures, The underlying quasiparticles have vanishing spectral ...
A biomimetic four-helix bundle with a binuclear active site (DF1), bearing Zn, Mn or Fe as transition metals, has been synthesized and characterized. The carboxylate bridged binuclear motif of DF1 resembles the active site of numerous binuclear enzymes, su ...
We performed a photoemission investigation of the electronic structure of PrNiO3 and NdNiO3 through the first order (paramagnetic) metal to (antiferromagnetic) insulator transition. Surprisingly, the data reveal a temperature-dependent loss of spectral wei ...
Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via the local density approximation (LDA) and the generalized-gradient approximation (GGA) of Perdew and Wang for exchange and correlation. Three ...
Pseudopotential calculations within density-functional theory for a few selected solids (Si, GaAs, and Al) are used to assess the validity of two generalized-gradient approximations (GGA's), the one proposed by Becke and Perdew (BP) and the more recent one ...