This title appears in the Scientific Report :
2011
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.84.125210 in citations.
Please use the identifier: http://hdl.handle.net/2128/10919 in citations.
Thermodynamic, thermoelectric and magnetic properties of FeSb2: A combined first-principles and experimental study
Thermodynamic, thermoelectric and magnetic properties of FeSb2: A combined first-principles and experimental study
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 cap...
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Personal Name(s): | Diakhate, M. S. |
---|---|
Hermann, R. / Möchel, A. / Sergueev, I. / Sondergaard, M. / Christensen, M. / Verstraete, M. J. | |
Contributing Institute: |
Streumethoden; PGI-4 JARA-FIT; JARA-FIT Streumethoden; JCNS-2 |
Published in: | Physical Review B Physical review / B, 84 84 (2011 2011) 12 12, S. 125210 125210 |
Imprint: |
College Park, Md.
APS
2011
|
Physical Description: |
125210 |
DOI: |
10.1103/PhysRevB.84.125210 |
Document Type: |
Journal Article |
Research Program: |
Großgeräte für die Forschung mit Photonen, Neutronen und Ionen (PNI) Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
84 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/10919 in citations.
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. |