Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate

Nature Materials

Volumn 12, Issue 11, 2013, Pages 1028-1032

  Voneshen, D J ^a   Refson, K ^b   Borissenko, E ^c   Krisch, M ^c   Bosak, A ^c   Piovano, A ^d   Cemal, E ^a,d   Enderle, M ^d   Gutmann, M J ^e   Hoesch, M ^f   Roger, M ^g   Gannon, L ^h   Boothroyd, A T ^h   Uthayakumar, S ^a   Porter, D G ^a   Goff, J P ^a  

^a UNIVERSITY OF LONDON   (United Kingdom)

^b RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^c EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

^d INSTITUT LAUE LANGEVIN   (France)

^e RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^f DIAMOND LIGHT SOURCE LTD   (United Kingdom)

^g SERVICE DE PHYSIQUE DE L ETAT CONDENSÉ   (France)

^h UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL CALCULATIONS; HIGH ELECTRICAL CONDUCTIVITY; LOW THERMAL CONDUCTIVITY; NEUTRON SCATTERING EXPERIMENTS; PHONON DISPERSIONS; POWER RECOVERY; SOLID-STATE REFRIGERATORS; THERMOELECTRIC SYSTEMS;

ACOUSTIC DISPERSION; CALCULATIONS; COBALT COMPOUNDS; DISPERSIONS; METAL IONS; STRAIN MEASUREMENT;

THERMAL CONDUCTIVITY;

EID: 84886263720     PISSN: 14761122     EISSN: 14764660     Source Type: Journal    
DOI: 10.1038/nmat3739     Document Type: Article

References (29)

1. Snyder, G. S. & Toberer, E. S. Complex thermoelectric materials. Nature Mater. 7, 105-114 (2008).
2. Slack, G. A. in CRC Handbook of Thermoelectrics (ed. Rowe, D. M.) 407-440 (CRC, 1995).
3. Slack, G. A. & Tsoukala, V. G. Some properties of semiconducting IrSb3. J. Appl. Phys. 76, 1665-1671 (1994).
4. Nolas, G. S. et al. Semiconducting Ge clathrates: Promising candidates for thermoelectric applications. Appl. Phys. Lett. 73, 178-180 (1998).
5. Nolas, G. S. et al. Effect of partial void filling on the lattice thermal conductivity of skutterudites. Phys. Rev. B 58, 164-170 (1998).
6. Toberer, E. S., Baranowski, L. L. & Dames, C. Advances in thermal conductivity. Annu. Rev. Mater. Res. 42, 179-209 (2012).
7. Roger, M. et al. Patterning of sodium ions and the control of electrons in sodium cobaltate. Nature 445, 631-634 (2007).
8. Feldman, J. L. et al. Lattice dynamics and reduced thermal conductivity of filled skutterudites. Phys. Rev. B 61, R9209-R9212 (2000).
9. Dong, J. et al. Theoretical study of the lattice thermal conductivity in Ge framework semiconductors. Phys. Rev. Lett. 86, 2361-2364 (2001).
10. Koza, M. et al. Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutterudites. Nature Mater. 7, 805-810 (2008).
11. Christensen, M. et al. Avoided crossing of rattler modes in thermoelectric materials. Nature Mater. 7, 811-815 (2008).
12. Terasaki, I., Sasago, Y. & Uchnikora, K. Large thermoelectric power in NaCo2O4 single crystals. Phys. Rev. B 56, R12685-R12687 (1997).
13. Wang, Y., Rogado, N. S., Cava, R. J. & Ong, N. P. Spin entropy as the likely source of enhanced thermopower in NaxCo2O4. Nature 423, 425-428 (2003).
14. 2. Phys. Rev. Lett. 92, 247001 (2004).
15. 2 at high Na doping. Nature Mater. 5, 537-540 (2006).
16. 2 by an external magnetic field: Boltzmann transport combined with spin-polarized density functional theory. Phys. Rev. B 76, 195111 (2007).
17. 2. Phys. Rev. B 70, 144518 (2004).
18. 2. Physica B 366, 153-161 (2005).
19. 2. Physica C 402, 239-242 (2004).
20. 2·yH2O. J. Phys. Condens. Matter 16, S857-S865 (2004).
21. 2·yH2O. Phys. Rev. B 70, 052502 (2004).
22. 2. Phys. Rev. Lett. 93, 237007 (2004).
23. 2·yH2O: Implications for the Fermi surface topology and the superconducting state. Phys. Rev. B 74, R020504 (2006).
24. 2 (x≥0:75). Phys. Rev. B 79, R100103 (2009).
25. Clark, S. J. et al. First principles methods using CASTEP. Z. Kristallogr. 220, 567-570 (2005).
26. 2 from first-principles calculations. Phys. Rev. B 77, 224111 (2008).
27. Perdew, J. P. et al. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
28. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892-7895 (1990).
29. Frank, W. et al. Ab initio force-constant method for phonon dispersions in alkali metals. Phys. Rev. Lett. 74, 1791-1794 (1995).