Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals
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.
We have performed simulations of the principal deuterium Hugoniot curve using coupled electron-ion Monte Carlo calculations. Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the Hugoniot, ...
We report angle-resolved photoemission (ARPES) measurements, density functional and model tight-binding calculations on Ba2IrO4 (Ba-214), an antiferromagnetic (T-N = 230 K) insulator. Ba-214 does not exhibit the rotational distortion of the IrO6 octahedra ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2014
We propose the use of an approximate bootstrap exchange-correlation kernel to account for vertex corrections in self-consistent GW calculations. We show that the approximate kernel gives accurate band gaps for a variety of extended systems, including simpl ...
Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metalorganic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small ...
We demonstrate the occurrence of compensated spin configurations in Fe clusters and monolayers on Ru(0001) and Rh(111) by a combination of x-ray magnetic circular dichroism experiments, first-principles calculations, and Monte Carlo simulations. Our result ...
Band inversion, one of the key signatures of time-reversal invariant topological insulators (TIs), arises mostly due to the spin-orbit (SO) coupling. Here, based on ab initio density-functional calculations, we report a theoretical investigation of the SO- ...
The magnetic properties of a Mn-19 coordination cluster equipped with methylmercapto substituents on the organic ligands, [(Mn12Mn7II)-Mn-III(mu(4)-O)(8)(mu(3)-Cl)(7.7)(mu(3)-OMe)(0.3)(HLSMe)(12)(MeOH)(6)]Cl-2 center dot 27MeCN (Mn-19(SMe)) (H3LSMe = 2,6-b ...
In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theor ...
Two-dimensional electron gases (2DEGs) forming at the interfaces of transition metal oxides(1-3) exhibit a range of properties, including tunable insulator-superconductor-metal transitions(4-6), large magnetoresistance(7), coexisting ferromagnetism and sup ...
Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...
