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See detailLaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111)
Ormaza, M.; Fernandez, L.; Lafuente, S. et al

in Physical Review. B, Condensed Matter and Materials Physics (2013), 88

We report on the crystal structure and electronic bands of LaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111). By scanning-tunneling microscopy we study the ... [more ▼]

We report on the crystal structure and electronic bands of LaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111). By scanning-tunneling microscopy we study the formation of different alloy phases as a function of growth temperature and lanthanide coverage. We determine the specific growth conditions to achieve monolayers and bilayers of LaAu2 and CeAu2 with high crystalline quality. Due to lattice mismatch with the underlying Au substrate, both LaAu2 and CeAu2 exhibit long-range moire ́ patterns, which can serve as templates for further nanostructure growth. By angle-resolved photoemission we map the two-dimensional band structure of these surface alloys, discussing the nature of the different spectral features in the light of first-principles calculations. [less ▲]

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See detailAb initio thermoelectric properties
Xu, Bin ULg; Diakhate, Momar ULg; Fillippetti, Alessio et al

Conference (2012, November)

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See detailThermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-principles and experimental study
Diakhate, Momar ULg; Hermann, Raphaël ULg; Möchel, A. et al

in Physical Review. B : Condensed Matter (2011), 84(12), 125210

We analyze the thermodynamic, magnetic, and transport properties of the narrow band-gap semiconductor FeSb2 using density functional theory calculations corroborated by nuclear inelastic spectroscopy and ... [more ▼]

We analyze the thermodynamic, magnetic, and transport properties of the narrow band-gap semiconductor FeSb2 using density functional theory calculations corroborated by nuclear inelastic spectroscopy and ultrasound experiments. The vibrational properties (phonon spectrum density of states, heat capacity) and elastic constants are computed through response function calculations and are in good agreements with the measurements. The electron-phonon coupling effects are also studied. The estimations of linewidth broadening due to electron-phonon coupling along the high-symmetry directions in the first Brillouin zone are given. The linewidth broadening reaches the largest value for Fe optical modes in the vicinity of the X[0.5,0,0] point. The broadening, when compared to those obtained at the other symmetry points, differs by up to two orders of magnitude. From the Boltzmann theory applied to our electronic band structure, we investigate the electrical transport properties. It is found that a purely electronic structure description is incompatible with the record value of the Seebeck coefficient experimentally observed at T approximate to 12 K. The diamagnetic to paramagnetic crossover at a temperature around 100 K is also described from the calculation of the magnetic susceptibility, and results compare well with experiment. [less ▲]

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See detailPhotoinduced ultrafast local volume changes in intermediate-valence solids.
Diakhate, Momar ULg

in Physical Review. B : Condensed Matter (2009), 79

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See detailMolecular dynamics simulations of laser-induced damage of nanostructures and solids.
Diakhate, Momar ULg

in Applied Physics A : Materials Science & Processing (2009), 96

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See detailQuantum dynamical study of the amplitude collapse and revival of coherent A1g phonons in bismuth: a classical phenomenon?
Diakhate, Momar ULg

in Applied Physics A : Materials Science & Processing (2009), 96

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