Journal Article

PreJuSER-16638

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Thermodynamic, thermoelectric and magnetic properties of FeSb2: A combined first-principles and experimental study

Diakhate, M. S. ; Hermann, R.FZJ* ; Möchel, A.FZJ* ; Sergueev, I. ; Sondergaard, M. ; Christensen, M. ; Verstraete, M. J.

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10919  doi:10.1103/PhysRevB.84.125210

Abstract: 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.

Keyword(s): J

Note: The research was funded through the ARC 10/15-03-TheMoTher grant, financed by the French Community of Belgium. We acknowledge ULg-SEGI and the Red Espanola de Supercomputacion (Cesvima) for supercomputer time. We thank H.-C. Wille and D. Bessas for their support during the NIS measurements and J. Persson for providing the Laue diffractions. The European Synchrotron Radiation Facility is acknowledged for provision of synchrotron radiation beam time at the nuclear resonance station ID18 and D22N. R. H. acknowledges support from the Helmholtz-University Young Investigator Group Lattices Dynamics in Emerging Functional Materials.

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Contributing Institute(s):

1. Streumethoden (PGI-4)
2. Streumethoden (JCNS-2)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)
2. Großgeräte für die Forschung mit Photonen, Neutronen und Ionen (PNI) (P55)

Appears in the scientific report 2011

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