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Starting from a single band Hubbard model in the Wannier function basis, we revisit the problem of the ligand contribution to exchange and derive explicit formulas for the exchange integrals in metal oxide compounds in terms of atomic parameters that can b ...
The Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...
We use scanning tunneling spectroscopy (STS) at low temperatures to investigate the local electronic structure of mono- and bilayer graphene grown epitaxially on SiC(0001). Already for monolayer graphene, a gap opening is observed in the pi-bands at the Di ...
Experimental apparatus and data analysis techniques used in neutral particle analyzer (NPA) diagnostics on the Tokamak a Configuration Variable (TCV) are described. Two NPAs are used on TCV to measure the energy spectrum of neutral particle fluxes from the ...
We propose to express corrections to the standard approximations of the exchange-correlation functionals in the form of multiatom-centered functionals that can be related to the atoms-in-molecules theory of Bader and a multicenter density expansion. Unlike ...
We show atomically resolved scanning tunneling microscopy (STM) images of charge density waves (CDWs) at room temperature together with angle-resolved photoelectron band-mapping of 1T-TaSe2. By comparing the results of these two techniques, we demonstrate ...
This paper presents a method for multiple description coding, by clustering generic redundant dictionaries into blocks of N atoms. Since these blocks are likely to gather coherent atoms, the encoder can distribute atoms from the same coherent block to diff ...
A microscopic characterisation of the phase transitions associated with colossal magnetoresistance (CMR) in manganese perovskite oxides is a very important ingredient in the quest of understanding its underlying mechanism. Scanning tunneling microscopy (ST ...
2,4-Difluorophenol, 2,5-difluorophenol, 2,3-difluorophenol, 3,5-difluorophenol, 3,4-difluorophenol, 2,4,5-trifluorophenol and 2,3,4-trifluorophenol were converted into all 18 possible di- or trifluorinated hydroxybenzoic acids, all of them new compds. The ...
A variety of homonuclear and heteronuclear transition metal carbonyl clusters have been analyzed by ultraviolet laser desorption/ionization time-of-flight mass spectrometry. The spectra were recorded in negative and positive ion modes, using both linear an ...
