Pushing X-ray charge densities to the limit: Comparative study of CoSb3

Mette Stokkebro Schmøkel; Finn Krebs Larsen; Jacob Overgaard; Lasse Bjerg; Simone Cenedese; Mads Ry Vogel Jørgensen; Mogens Christensen; Bo Brummerstedt Iversen

Pushing X-ray charge densities to the limit: Comparative study of CoSb3

Mette Stokkebro Schmøkel
, Finn Krebs Larsen
, Jacob Overgaard
, Lasse Bjerg
, Simone Cenedese
, Mads Ry Vogel Jørgensen
, Mogens Christensen
, Bo Brummerstedt Iversen

Research output: Contribution to conference without publisher/journal › Poster › Research

Abstract

CoSb3 is a highly important host-guest material for the engineering of high-performance thermoelectric materials.[1] Its crystal structure has empty cavities and when guest atoms are added to CoSb3, its thermoelectric properties are greatly enhanced due to decreased thermal conductivity.[2] In order to understand the origin of the thermoelectric properties of this family of materials, it is important to understand the crystal structure and chemical bonding of the un-doped host material.[3] This can be achieved through analysis of the charge density, which in principle can be obtained from modeling of accurate X-ray diffraction data.[4] However, considering the heavy elements, the high symmetry and the perfect crystallinity of this inorganic network structure one cannot think of a much more challenging case for experimental charge density analysis.
In the present study we analyze several low-temperature experimental X-ray diffraction data sets collected at different sources using different experimental conditions. These are compared with high-level ab-initio periodic DFT calculations. The results clearly show that in the current study the data obtained from synchrotron sources were superior to data obtained from conventional sources. Some important experimental requirements are that the data need to be collected on a high-intensity, high-energy source using very small crystals so as to diminish extinction and absorption effects. The data collected at SPring8 seem to fulfill these requirements most satisfactorily.[5]

References
[1] D.T. Morelli et al., Phys. Rev. B 51 (1995) 9622.
[2] J.-L. Mi, M. Christensen, E. Nishibori, B.B. Iversen. Phys. Rev. B 84 (2011) 064114.
[3] T. Caillat, A. Borshchevsky, J.-P. Fleurial. J. Appl. Phys. 80 (1996) 4442-4449.
[4] A. Ohno et al., Phys. Rev. B 76 (2007) 064119.
[5] M. Schmøkel, L. Bjerg, F.K. Larsen, J. Overgaard, S. Cenedese, M. Christensen, G.K.H. Madsen, C. Gatti, A. Pinkerton, E. Nishibori, K. Sugimoto, M. Takata, B.B. Iversen. In preparation.

Original language	English
Publication date	17 Sept 2012
Number of pages	1
Publication status	Published - 17 Sept 2012
Externally published	Yes
Event	European Charge Density Meeting VI - Hotel Patria, Štrbské pleso, Slovakia Duration: 15 Sept 2012 → 20 Sept 2012

Conference

Conference	European Charge Density Meeting VI
Location	Hotel Patria
Country/Territory	Slovakia
City	Štrbské pleso
Period	15/09/2012 → 20/09/2012

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Cite this

@conference{a348311a7bef4df7a41b1acd6d515982,

title = "Pushing X-ray charge densities to the limit: Comparative study of CoSb3",

abstract = "CoSb3 is a highly important host-guest material for the engineering of high-performance thermoelectric materials.[1] Its crystal structure has empty cavities and when guest atoms are added to CoSb3, its thermoelectric properties are greatly enhanced due to decreased thermal conductivity.[2] In order to understand the origin of the thermoelectric properties of this family of materials, it is important to understand the crystal structure and chemical bonding of the un-doped host material.[3] This can be achieved through analysis of the charge density, which in principle can be obtained from modeling of accurate X-ray diffraction data.[4] However, considering the heavy elements, the high symmetry and the perfect crystallinity of this inorganic network structure one cannot think of a much more challenging case for experimental charge density analysis. In the present study we analyze several low-temperature experimental X-ray diffraction data sets collected at different sources using different experimental conditions. These are compared with high-level ab-initio periodic DFT calculations. The results clearly show that in the current study the data obtained from synchrotron sources were superior to data obtained from conventional sources. Some important experimental requirements are that the data need to be collected on a high-intensity, high-energy source using very small crystals so as to diminish extinction and absorption effects. The data collected at SPring8 seem to fulfill these requirements most satisfactorily.[5] References [1] D.T. Morelli et al., Phys. Rev. B 51 (1995) 9622. [2] J.-L. Mi, M. Christensen, E. Nishibori, B.B. Iversen. Phys. Rev. B 84 (2011) 064114. [3] T. Caillat, A. Borshchevsky, J.-P. Fleurial. J. Appl. Phys. 80 (1996) 4442-4449. [4] A. Ohno et al., Phys. Rev. B 76 (2007) 064119. [5] M. Schm{\o}kel, L. Bjerg, F.K. Larsen, J. Overgaard, S. Cenedese, M. Christensen, G.K.H. Madsen, C. Gatti, A. Pinkerton, E. Nishibori, K. Sugimoto, M. Takata, B.B. Iversen. In preparation.",

author = "Schm{\o}kel, \{Mette Stokkebro\} and Larsen, \{Finn Krebs\} and Jacob Overgaard and Lasse Bjerg and Simone Cenedese and J{\o}rgensen, \{Mads Ry Vogel\} and Mogens Christensen and Iversen, \{Bo Brummerstedt\}",

year = "2012",

month = sep,

day = "17",

language = "English",

note = "European Charge Density Meeting VI ; Conference date: 15-09-2012 Through 20-09-2012",

}

TY - CONF

T1 - Pushing X-ray charge densities to the limit: Comparative study of CoSb3

AU - Schmøkel, Mette Stokkebro

AU - Larsen, Finn Krebs

AU - Overgaard, Jacob

AU - Bjerg, Lasse

AU - Cenedese, Simone

AU - Jørgensen, Mads Ry Vogel

AU - Christensen, Mogens

AU - Iversen, Bo Brummerstedt

PY - 2012/9/17

Y1 - 2012/9/17

N2 - CoSb3 is a highly important host-guest material for the engineering of high-performance thermoelectric materials.[1] Its crystal structure has empty cavities and when guest atoms are added to CoSb3, its thermoelectric properties are greatly enhanced due to decreased thermal conductivity.[2] In order to understand the origin of the thermoelectric properties of this family of materials, it is important to understand the crystal structure and chemical bonding of the un-doped host material.[3] This can be achieved through analysis of the charge density, which in principle can be obtained from modeling of accurate X-ray diffraction data.[4] However, considering the heavy elements, the high symmetry and the perfect crystallinity of this inorganic network structure one cannot think of a much more challenging case for experimental charge density analysis. In the present study we analyze several low-temperature experimental X-ray diffraction data sets collected at different sources using different experimental conditions. These are compared with high-level ab-initio periodic DFT calculations. The results clearly show that in the current study the data obtained from synchrotron sources were superior to data obtained from conventional sources. Some important experimental requirements are that the data need to be collected on a high-intensity, high-energy source using very small crystals so as to diminish extinction and absorption effects. The data collected at SPring8 seem to fulfill these requirements most satisfactorily.[5] References [1] D.T. Morelli et al., Phys. Rev. B 51 (1995) 9622. [2] J.-L. Mi, M. Christensen, E. Nishibori, B.B. Iversen. Phys. Rev. B 84 (2011) 064114. [3] T. Caillat, A. Borshchevsky, J.-P. Fleurial. J. Appl. Phys. 80 (1996) 4442-4449. [4] A. Ohno et al., Phys. Rev. B 76 (2007) 064119. [5] M. Schmøkel, L. Bjerg, F.K. Larsen, J. Overgaard, S. Cenedese, M. Christensen, G.K.H. Madsen, C. Gatti, A. Pinkerton, E. Nishibori, K. Sugimoto, M. Takata, B.B. Iversen. In preparation.

AB - CoSb3 is a highly important host-guest material for the engineering of high-performance thermoelectric materials.[1] Its crystal structure has empty cavities and when guest atoms are added to CoSb3, its thermoelectric properties are greatly enhanced due to decreased thermal conductivity.[2] In order to understand the origin of the thermoelectric properties of this family of materials, it is important to understand the crystal structure and chemical bonding of the un-doped host material.[3] This can be achieved through analysis of the charge density, which in principle can be obtained from modeling of accurate X-ray diffraction data.[4] However, considering the heavy elements, the high symmetry and the perfect crystallinity of this inorganic network structure one cannot think of a much more challenging case for experimental charge density analysis. In the present study we analyze several low-temperature experimental X-ray diffraction data sets collected at different sources using different experimental conditions. These are compared with high-level ab-initio periodic DFT calculations. The results clearly show that in the current study the data obtained from synchrotron sources were superior to data obtained from conventional sources. Some important experimental requirements are that the data need to be collected on a high-intensity, high-energy source using very small crystals so as to diminish extinction and absorption effects. The data collected at SPring8 seem to fulfill these requirements most satisfactorily.[5] References [1] D.T. Morelli et al., Phys. Rev. B 51 (1995) 9622. [2] J.-L. Mi, M. Christensen, E. Nishibori, B.B. Iversen. Phys. Rev. B 84 (2011) 064114. [3] T. Caillat, A. Borshchevsky, J.-P. Fleurial. J. Appl. Phys. 80 (1996) 4442-4449. [4] A. Ohno et al., Phys. Rev. B 76 (2007) 064119. [5] M. Schmøkel, L. Bjerg, F.K. Larsen, J. Overgaard, S. Cenedese, M. Christensen, G.K.H. Madsen, C. Gatti, A. Pinkerton, E. Nishibori, K. Sugimoto, M. Takata, B.B. Iversen. In preparation.

M3 - Poster

T2 - European Charge Density Meeting VI

Y2 - 15 September 2012 through 20 September 2012

ER -