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By using first-principles molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at T = 300 K. The amorphous configurations have been obtained via cooling from the liquid state followed by extensive relax ...
Inelastic neutron scattering, susceptibility, and high-field magnetization identify LiCuVO4 as a nearest-neighbour ferromagnetic, next-nearest-neighbour frustrated, quasi-one-dimensional helimagnet, which is largely influenced by quantum fluctuations. Comp ...
The HH and HV Raman spectra of vitreous silica are calculated from first principles for a model structure consisting of a disordered network of corner-sharing tetrahedra, for which the vibrational properties were obtained previously. We analyse the contrib ...
In this work, we study two examples of frustrated magnetic systems whose degrees of freedom are spins (or pseudo-spins) on two-dimensional lattices. The first part presents the results obtained for the quantum compass model on a square lattice. This model ...
A new family of transition-metal-contg. phosphates ANa3M7(PO4)6, where A = K, Rb, Cs and M = Mn, Fe, Co, was synthesized via high-temp. (650-800°), solid state reactions. Sizable single crystals up to 1 cm (∼160 mg) were grown for structure and property ch ...
Using a first-principles approach, we study the vibrational properties of vitreous SiO2 which are measured in neutron-scattering experiments. We adopt a model structure consisting of corner-sharing tetrahedra, which was previously generated using first-pri ...
We report x-ray absorption and x-ray linear dichroism measurements at the Fe L-2,L-3 edges of the geometrically frustrated systems of potassium and hydronium iron jarosite. Comparison with simulated spectra, involving ligand-field multiplet calculations mo ...
Using a density-functional approach, we calculate the principal vibrational spectra of vitreous SiO2 and vitreous GeO2 and discuss their analogies and differences. For both glasses, we generate model structures consisting of a random network of corner-shar ...
A model structure of vitreous silica, for which the vibrational frequencies and eigenmodes were calculated from first principles, is used to investigate vibrational amplitudes. Calculated mean-square displacements for oxygen and silicon atoms are obtained ...
Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the medium-range structure of the oxide network. We carry out a comparative study involving th ...
