Density functional theory; Electron-phonon interaction; Thermoelectricity
Abstract :
[en] 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.
Disciplines :
Physics
Author, co-author :
Diakhate, Momar ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Hermann, Raphaël ; Université de Liège - ULiège > Département de chimie (sciences) > Département de chimie (sciences)
Möchel, A.
Sergueev, I.
Sondergaard, M.
Christensen, M.
Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
Thermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-principles and experimental study
Publication date :
29 September 2011
Journal title :
Physical Review. B, Condensed Matter
ISSN :
0163-1829
eISSN :
1095-3795
Publisher :
American Institute of Physics, New York, United States - New York
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