Reference : Thermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-princi...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/99632
Thermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-principles and experimental study
English
Diakhate, Momar mailto [Université de Liège - ULg > Département de physique > Physique des matériaux et nanostructures >]
Hermann, Raphaël mailto [Université de Liège - ULg > Département de chimie (sciences) > Département de chimie (sciences) >]
Möchel, A. [> >]
Sergueev, I. [> >]
Sondergaard, M. [> >]
Christensen, M. [> >]
Verstraete, Matthieu mailto [Université de Liège - ULg > Département de physique > Physique des matériaux et nanostructures >]
29-Sep-2011
Physical Review. B : Condensed Matter
American Institute of Physics
84
12
125210
Yes (verified by ORBi)
International
0163-1829
New York
NY
[en] Density functional theory ; Electron-phonon interaction ; Thermoelectricity
[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.
Researchers ; Professionals ; Students ; General public
http://hdl.handle.net/2268/99632
also: http://hdl.handle.net/2268/136347
10.1103/PhysRevB.84.125210
http://link.aps.org/doi/10.1103/PhysRevB.84.125210

File(s) associated to this reference

Fulltext file(s):

FileCommentaryVersionSizeAccess
Restricted access
PhysRevB.84.125210.pdfPublisher postprint545.62 kBRequest copy
Open access
Momar_FeSb2_PRB.pdfAuthor preprint312.93 kBView/Open

Bookmark and Share SFX Query

All documents in ORBi are protected by a user license.