Lattice dynamics in the thermoelectric Zintl compound Yb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>14</mml:mn></mml:msub></mml:math>MnSb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>11</mml:mn></mml:msub></mml:math>

Möchel, A.; Sergueev, I.; Wille, Hans‐Christian; Jurányi, Fanni; Schober, H.; Schweika, W.; Brown, Shawna R.; Kauzlarich, Susan M.; Hermann, Raphaël P.

doi:10.1103/physrevb.84.184303

Cited by 34 publications

(19 citation statements)

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“…In that case, we find Γ AS = 1.99 and the same value of the bulk modulus than when using the Vinet EOS. We note that these two values are significantly higher than for most of the thermoelectric materials and even than for Zn 4 Sb 3 for which Caillat et al found Γ = 1.57 [2] (in a recent work an even smaller value (Γ = 1.35) has been found [64]). In the case of filled skutterudites such as RFe 4 Sb 12 that have roughly the same lattice thermal conductivity than ZnSb above 300 K, we have found previously Γ = 1.5 for the lattice Grüneisen parameter close to room temperature [68].…”

Section: Asmentioning

confidence: 50%

Physical properties of thermoelectric zinc antimonide using first-principles calculations

et al. 2012

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Abstract:We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the thermoelectric properties of this already very promising thermoelectric material.Concerning the electronic properties, in addition to the band structure, we show that the Zn (Sb) crystallographically equivalent atoms are not exactly equivalent from the electronic point of view. Lattice dynamics, elastic and thermodynamic properties are found to be in good agreement with the experiments and they confirm the non equivalency of the zinc and antimony atoms from the vibrational point of view. The calculated elastic properties show a relatively weak anisotropy and the hardest direction is the y direction. We observe the presence of low energy modes involving both Zn and Sb atoms at about 5-6 meV, similarly to what has been found in Zn 4 Sb 3 and we suggest that the interactions of these modes with acoustic phonons could explain the relatively low thermal conductivity of ZnSb. Zinc vacancies are the most stable defects and this explains the intrinsic p-type conductivity of ZnSb.

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Section: Asmentioning

confidence: 50%

Physical properties of thermoelectric zinc antimonide using first-principles calculations

et al. 2012

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“…1) is a typical example of PGEC concept. 111,115 The large unit cell, complex structure and large number of atoms in the unit cell lead to intrinsically low lattice thermal conductivity. It is the best p-type thermoelectric material in the high temperature region so far (800-1275 K) and has a zT value of ~1.2 at 1275 K, doubling the efficiency of previous Si-Ge alloys and is currently being developed by NASA for high temperature radioisotope thermoelectric generators.…”

Section: √123+ 4 21mentioning

confidence: 99%

The remarkable crystal chemistry of the Ca14AlSb11 structure type, magnetic and thermoelectric properties

Cerretti

Wille

et al. 2019

Journal of Solid State Chemistry

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Yb14MnSb11 is a member of a remarkable structural family of compounds that are classified according to the concept of Zintl. This structure type, of which the prototype is Ca14AlSb11, provides a flexible framework for tuning structure-property relationships and hence the physical and chemical properties of compounds. Compounds within this family show exceptional high temperature thermoelectric performance at temperatures above 300 K and unique magnetic and transport behavior at temperatures below 300 K. This review provides an overview of the structure variants, the magnetic properties, and the thermoelectric properties. Suggestions for directions of future research are provided. One active research area is to systematically explore more complex compositions such as Ca11Sb10, K4Pb9, Na8Si46, Ca14AlSb11 and KBa2InAs3. 3-7 The other direction is to replace the alkaline earth metals with divalent rare earth elements (Sm, Eu and Yb) along with the introduction of transition metals into structures, typically replacing the less electronegative metalloid in the anionic framework. 8-10 Combinations of these two directions led to compounds such as Yb14MnSb11, Pr4MnSb9, Eu10Mn6Sb13, Yb9Zn4+xBi9 and Cs13Nb2In6As10. 11-16 The complexity of compositions can be combined with a small flexibility in electron counting. For example, Yb14MnSb11 and Yb9Zn4+xBi9 do not strictly follow the Zintl-Klemm concept. Yb14MnSb11 has Mn 2+ instead of a group 13 element such as in Ca14AlSb11 and therefore is electron deficient, 17 and Yb9Zn4+xSb9 has interstitial Zn atoms which can be compositionally varied to achieve specific properties. 18 At the same time, the total number of valence electrons within an identical Zintl phase structure type with different elements may also vary slightly but the variance can be quite small and limited for many structure types that can be described by the Zintl concept. Therefore, with the introduction of transition elements, new electronic properties are possible, but complete transfer of electrons and clear counting of valence electrons remains a criterion for describing transition and rare earth metal containing Zintl phase compounds. Binary Zintl phase compounds which have compositions of simple ratios of elements usually adopt the structures of known oxides or halides, in which anions and cations are isolated in the structure with no covalent bonding. 2, 19 Both isolated anions, polyanions or clusters in Zintl phase compounds can provide complex compositions such as those represented by Ca11Sb10 and K4Pb9. 3, 4 Polyanions or clusters are formed to compensate for lack of enough electrons from the electropositive element to satisfy valence to form a simple one atom anion. Sb forms Sb-Sb single bonds in the Ca11Sb10 structure type resulting in Sb2 4and Sb4 2polyanions in the structure. 3 The Zintl electron counting provides the following charge balanced scenario: 11Ca 2+ + 4Sb 3-+ 2Sb2 4-+ Sb4 2-. Two types of clusters exist in K4Pb9 with the same formal oxidation state: a monocapped square antiprism and a tr...

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“…The thermoelectric material Yb 14 MnSb 11 provides an illustrative example: the unit cell contains 208 atoms with a unit cell volume greater than 6000 Å 3 . This feature, combined with a low sound velocity, produces a thermal conductivity near the glass limit . Another material with a very complex crystal structure, Gd 117 Co 56 Sn 112 , has 285 atoms per unit cell volume of 6858 Å 3 and an extremely low

κ_{L}

< 0.3 W/m‐K at room temperature …”

Section: Intrinsically Glass‐like Crystals: Anharmonicity Complexitymentioning

confidence: 99%

Inorganic Crystals with Glass‐Like and Ultralow Thermal Conductivities†

Beekman

Cahill

2017

Crystal Research and Technology

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The ability to control the transport of thermal energy is critical in a wide variety of technologies. At the same time, understanding the underlying microscopic mechanisms of thermal transport in solids continues to be a central goal of condensed matter and materials physics, with many persistent challenges and unanswered questions. One of the remarkable findings has been the observation that some crystalline materials have very low, glass-like thermal conductivities despite long-range order in the arrangement of the atoms in their structure. Although examples with such unusual behavior were initially rare, the number of crystalline materials known to have glass-like thermal conductivities has grown significantly in the past two decades. Moreover, some fully dense inorganic solids have recently been discovered that possess ultralow thermal conductivities below the so-called glass limit. In this review, we use several specific examples to highlight the salient structural and lattice dynamical features of these intriguing "glass-like crystals," focusing on current understanding of the microscopic mechanisms that cause these crystals to conduct heat like a glass. The study of such materials continues to push our understanding of heat transport in solids and the roles that chemical bonding and structural order and disorder play in thermal transport processes.

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Lattice dynamics in the thermoelectric Zintl compound Yb14MnSb11

Cited by 34 publications

References 50 publications

Physical properties of thermoelectric zinc antimonide using first-principles calculations

Physical properties of thermoelectric zinc antimonide using first-principles calculations

The remarkable crystal chemistry of the Ca14AlSb11 structure type, magnetic and thermoelectric properties

Inorganic Crystals with Glass‐Like and Ultralow Thermal Conductivities†

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