Lattice dynamics in the FeSb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>skutterudite

Möchel, A.; Sergueev, I.; Nguyen, Ngoc; Long, Gary J.; Grandjean, Fernande; Johnson, David C.; Hermann, Raphaël P.

doi:10.1103/physrevb.84.064302

Cited by 41 publications

(56 citation statements)

References 44 publications

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“…There is a small contribution of Sb modes in the high-energy range and of Fe modes in the low-energy range, which is due to the interaction of Sb and Fe modes. The Sb modes have a similar shape than the Sb modes in the skutterudite FeSb 3 , 37 but the thermodynamic properties, such as the velocity of sound and the Debye temperature in these compounds, are different, as the Fe modes here are in a larger energy range. The experimental Sb phonons are very well reproduced by the calculation.…”

Section: Density Of Statesmentioning

confidence: 95%

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Thermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-principles and experimental study

et al. 2011

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We analyze the thermodynamic, magnetic, and transport properties of the narrow band-gap semiconductor FeSb 2 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 ≈ 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.

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Section: Density Of Statesmentioning

confidence: 95%

“…The technique and the extraction of the DPS from the NIS spectra are explained in Refs. [35][36][37] 3 polycrystalline sintered powder sample upon cooling between 300 and 10 K. It was verified by Laue diffraction that the sample is polycrystalline. The density of the sample was ∼98% of the x-ray density.…”

Section: B Experimental Methodsmentioning

confidence: 99%

Thermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-principles and experimental study

et al. 2011

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“…2. The Seebeck coefficient of a FeSb 3 film with a thickness of 1.5 µm was determined at room temperature using a Seebeck Microprobe 25,26 .…”

Section: B Experimental Methodsmentioning

confidence: 99%

“…The full substitution results in unfilled FeSb 3 , our compound of interest. While FeSb 3 has not yet been synthesized in bulk, thick films have been grown and studied [2][3][4] . Experiments suggest a semiconducting compound with a small gap, which is paramagnetic at least down to 10 K. There are some variations in the lattice constant between studies, and also carrier densities as we will show below.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric properties of the unfilled skutteruditeFeSb3from first principles and Seebeck local probes

et al. 2015

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“…On the other hand, NRIXS studies on skutterudites (a related class of thermoelectric materials) helped elucidate the contribution of the host framework, in addition to that of the filler, to the lattice thermal conductivity in a series of experiments probing different (Fe, Sb) sites 29,30 . To the best of our knowledge, so far NRIXS…”

Section: Introductionmentioning

confidence: 99%

Vibrational dynamics of the host framework in Sn clathrates

Leu

Sturza

et al. 2014

Phys. Rev. B

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We use nuclear resonance inelastic X-ray scattering (NRIXS), a relatively new, synchrotronbased, isotope-specific technique in combination with a more traditional one, Raman spectroscopy, to probe the vibrational dynamics of the host frameworks in two Zintl clathrates: K 8 Zn 4 Sn 42 (KZS) and Ba 8 Ga 16 Sn 30 (BGS). From the normalized Sn vibrational density of states obtained from NRIXS we calculate the stiffness, a mean force constant of the Sn environment, the resilience, a compact way of expressing the temperature dependence of the Sn mean square displacement, and several thermodynamic properties. The stiffness and the resilience are approximately 7% lower in KZS, reflecting its larger unit cell compared to BGS. We emphasize the complementariness between NRIXS and Raman spectroscopy and establish a series of benchmarks for a more quantitative evaluation of the Raman spectra for the numerous clathrates that are still not suitable for NRIXS studies.

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Lattice dynamics in the FeSb3skutterudite

Cited by 41 publications

References 44 publications

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

Thermoelectric properties of the unfilled skutteruditeFeSb3from first principles and Seebeck local probes

Vibrational dynamics of the host framework in Sn clathrates

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