References of "Verstraete, Matthieu"
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See detailDensity Functional Perturbation Theory
Verstraete, Matthieu ULg; Zanolli, Zeila; Blügel, S. et al

in Computing Solids: Models, Ab-initio Methods and Supercomputing, Lecture Notes of the 45th Spring School 2014 (2014)

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See detailFirst-principles study of the lattice dynamical properties of strontium ruthenate
Miao, Naihua ULg; Bristowe, Nicholas ULg; Xu, Bin et al

in Journal of Physics : Condensed Matter (2014), 26

By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance factor very close to 1, the ... [more ▼]

By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance factor very close to 1, the phonon dispersion curves of the high-temperature cubic phase of SrRuO3 show strong antiferrodistortive instabilities. The energetics of metastable phases with different tilt patterns are discussed, concluding that the coupling of oxygen rotation modes with anti-polar Sr motion plays a key role in stabilizing the Pnma phase with respect to alternative rotation patterns. Our systematic analysis confirms previous expectations and contributes to rationalizing better why many ABO3 perovskites, including metallic compounds, exhibit an orthorhombic ground state. The zone-center phonon modes of the Pnma phase have been computed, from which we propose partial reassignment of available experimental data. The full dispersion curves have also been obtained, constituting benchmark results for the interpretation of future measurements and providing access to thermodynamical properties. [less ▲]

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See detailRole of Dynamical Instability in the Ab~Initio Phase Diagram of Calcium
Di Gennaro, Marco ULg; Saha, Srijan Kumar; Verstraete, Matthieu ULg

in Physical Review Letters (2013), 111

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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 detailThe high conductivity of iron and thermal evolution of the Earth's core
Gomi, Hitoshi; Ohta, Kenji; Hirose, Kei et al

in Physics of the Earth and Planetary Interiors (2013), 224

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See detailAb initio calculation of spin-dependent electron-phonon coupling and transport in iron and cobalt
Verstraete, Matthieu ULg

in Journal of Physics : Condensed Matter (2013), 25

The spin-dependent coupling between electrons and phonons in ferromagnetic Fe and Co is calculated from first principles in a collinear-spin formalism. The added spin polarization is fundamental for the ... [more ▼]

The spin-dependent coupling between electrons and phonons in ferromagnetic Fe and Co is calculated from first principles in a collinear-spin formalism. The added spin polarization is fundamental for the correct representation of the phonons, but also to obtain good transport properties, and permits the decomposition (e.g. of the resistivity) into the contributions of majority and minority spin. In Fe the minority spin coupling is only about 50\% more important, but in Co the coupling between phonons and minority spin electrons is an order of magnitude larger than majority, and both are strongly anisotropic. [less ▲]

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See detailFirst-principles study of transport properties in Os and OsSi
Xu, Bin ULg; Verstraete, Matthieu ULg

in Physical Review. B : Condensed Matter (2013), 87

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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 detailCalculation of Thermoelectric Properties from First-Principles
Xu, Bin ULg; Verstraete, Matthieu ULg

Poster (2012, July)

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See detailThermopower in oxide heterostructures: The importance of being multiple-band conductors
Filippetti, A.; Delugas, P.; Verstraete, Matthieu ULg et al

in Physical Review. B, Condensed Matter and Materials Physics (2012)

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See detailImplementation of Density-Functional Perturbation Theory within ABINIT: Proj ector Augmented-Waves and Spin-Orbit
Gonze, X.; Verstraete, Matthieu ULg; Audouze, C. et al

in AIP Conference Proceedings (2012), 1504

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See detailAluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires
Simbeck, Adam J.; Lanzillo, Nick; Kharche, Neerav et al

in ACS Nano (2012)

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See detailFunctionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions
Dash, Louise K; Ness, Hervé; Verstraete, Matthieu ULg et al

in Journal of Chemical Physics (2012), 136

We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab initio calculations to study the inelastic transport ... [more ▼]

We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab initio calculations to study the inelastic transport properties of single-molecule junctions. First, we apply a full non-equilibrium Green's function technique to a model system with electron-vibration coupling. We show that the features in the inelastic electron tunneling spectra (IETS) of the molecular junctions are virtually independent of the nature of the molecule-lead contacts. Since the contacts are not easily reproducible from one device to another, this is a very useful property. The IETS signal is much more robust versus modifications at the contacts and hence can be used to build functional nanodevices. Second, we consider a realistic model of a organic conjugated molecule. We use ab initio calculations to study how the vibronic properties of the molecule can be controlled by an external electric field which acts as a gate voltage. The control, through the gate voltage, of the vibron frequencies and (more importantly) of the electron-vibron coupling enables the construction of functionality: nonlinear amplification and/or switching is obtained from the IETS signal within a single-molecule device. [less ▲]

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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; Moechel, A. et al

in Physical Review (2011), 84(12),

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 detailElectronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory
Boulet; Verstraete, Matthieu ULg; Crocombette et al

in Computational Materials Science (2011), 50(3), 847-851

This paper presents Density-Functional Perturbation Theory (DFPT) calculations on the electronic, vibrational, and electron–phonon (EP) coupling properties of the Mg2Si thermoelectric compound. The DFPT ... [more ▼]

This paper presents Density-Functional Perturbation Theory (DFPT) calculations on the electronic, vibrational, and electron–phonon (EP) coupling properties of the Mg2Si thermoelectric compound. The DFPT yields very satisfactory results for the electronic and vibrational properties when compared to experiment. Regarding the EP interactions, as far as we know, they have never been reported so far. We show that the EP interactions in Mg2Si mainly involve the silicon atom. This result explains the improvement of the thermoelectric properties of Mg2Si using a solid solution Mg2Si1−xAx, where A is a heavier atom than Si. By guiding the choice of the substitution site, the study of the EP coupling properties could be used in the search of new thermoelectric materials based on solid solutions. [less ▲]

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