Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
Publications associées (36)
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.
Solvation dynamics, the process of solvent reorganization upon electronic excitation of a solute, is central to our understanding chemical reactions in liquid phase. Ultrafast optical studies of solvation dynamics have so far been carried out on polyatomic ...
The feasibility of spatially resolved Raman spectroscopy probing diffusion multiples as a high-throughput method to study phase transformations in Li-ion conductors is demonstrated. The method is applied to the pseudobinary LiBH 4-LiI system, which shows h ...
In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...
One- and two-photon excitation spectra of sodium atoms on the surface of helium droplets are reported. The spectra are recorded by monitoring the photoionization yield of desorbed atoms as function of excitation frequency. The excitation spectra involving ...
The dielectric response of hard (Fe-doped) and soft (Nb-doped) rhombohedral Pb(Zr0.58Ti0.42)1−xMexO3 (Me=Fe or Nb) ceramics was studied at subswitching conditions over a wide range of temperatures (50– 450 °C) and frequencies (10 mHz to 10 kHz). The result ...
LiMn2O4 is one of the important cathode material for rechargeable lithium batteries. Standard ab initio studies within local density approximation (LDA) and generalized gradient approximation (GGA) are not able to reproduce the intrinsic insulating electro ...
The performance enhancement of dye-sensitized solar cells (DSCs) in lithium-free and lithium-containing electrolytes under visible light-soaking was examined by impedance spectroscopy and photovoltage transient decay measurements. The improvement was found ...
We used thermogravimetric hydrogen reduction and iodometric titration to determine the bulk valence state of cobalt in Co-perovskites containing surface carbonate hydroxide or hydroxyl groups. It could be shown that thermogravimetric hydrogen reduction exp ...
We discuss the structural, electronic and dielectric properties of a model structure of the Si(100)-SiO2 interface that accounts for the amorphous nature of the oxide. After showing that the structural properties of this model are consistent with a variety ...
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...