Electronic structure and thermoelectric properties: PbBi2 Te4 and related intergrowth compounds

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 24, 2010, Pages

  Zhang, Lijun ^a   Singh, David J ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956303902     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.245119     Document Type: Article

References (49)

1. T. M. Tritt and M. A. Subramanian, Mater. Res. Bull. 31, 188 (2006).
2. G. J. Snyder and E. S. Toberer, Nature Mater. 7, 105 (2008). 10.1038/nmat2090
3. F. J. DiSalvo, Science 285, 703 (1999). 10.1126/science.285.5428.703
4. D. M. Rowe, CRC Handbook of Thermoelectrics (CRC Press, New York, 1995). 10.1201/9781420049718
5. R. Sehr and L. R. Testardi, J. Phys. Chem. Solids 23, 1219 (1962). 10.1016/0022-3697(62)90169-5
6. H. J. Goldsmid, Electronic Refrigeration (Pion, London, 1986).
7. C. Wood, Rep. Prog. Phys. 51, 459 (1988). 10.1088/0034-4885/51/4/001
8. F. K. Hsu, S. Loo, F. Guo, W. Chen, J. S. Dyck, C. Uher, T. Hogan, E. K. Polychroniadis, and M. G. Kanatzidis, Science 303, 818 (2004). 10.1126/science.1092963
9. J. P. Heremans, V. Jovovic, E. S. Toberer, A. Saramat, K. Kurosaki, A. Charoenphakdee, S. Yamanaka, and G. J. Snyder, Science 321, 554 (2008). 10.1126/science.1159725
10. B. Poudel, Q. Hao, Y. Ma, Y. Lan, A. Minnich, B. Yu, X. Yan, D. Wang, A. Muto, D. Vashaee, X. Chen, J. Liu, M. S. Dresselhaus, G. Chen, and Z. Ren, Science 320, 634 (2008). 10.1126/science.1156446
11. L. A. Kuznetsova, V. L. Kuznetsov, and D. M. Rowe, J. Phys. Chem. Solids 61, 1269 (2000) 10.1016/S0022-3697(99)00423-0
12. T. Ikeda, S. M. Haile, V. A. Ravi, H. Azizgolshani, F. Gascoin, and G. J. Snyder, Acta Mater. 55, 1227 (2007). 10.1016/j.actamat.2006.09.036
13. L. E. Shelimova, O. G. Karpinskii, T. E. Svechnikova, E. S. Avilov, M. A. Kretova, and V. S. Zemskov, Inorg. Mater. 40, 1264 (2004). 10.1007/s10789-005- 0069-1
14. L. E. Shelimova, O. G. Karpinskii, P. P. Konstantinov, E. S. Avilov, M. A. Kretova, and V. S. Semskov, Inorg. Mater. 40, 451 (2004) 10.1023/B:INMA. 0000027590.43038.a8
15. V. L. Kuznetsov, L. A. Kuznetsova, and D. M. Rowe, J. Appl. Phys. 85, 3207 (1999). 10.1063/1.369662
16. V. L. Kuznetsov, L. A. Kuznetsova, and D. M. Rowe, J. Phys. D: Appl. Phys. 34, 700 (2001). 10.1088/0022-3727/34/5/306
17. N. S. Golovanova, V. P. Zlomanov, and O. I. Tananaeva, Inorg. Mater. 19, 669 (1983).
18. T. B. Zhukova and A. I. Zaslavskii, Kristallografiya 16, 918 (1971).
19. K. A. Agaev and S. A. Semiletov, Kristallografiya 13, 258 (1968).
20. L. E. Shelimova, O. G. Karpinskii, E. S. Avilov, M. A. Kretova, and C. U. Lubman, Inorg. Mater. 30, 1412 (1994).
21. D. J. Singh and L. Nordstrom, Planewaves, Pseudopotentials and the LAPW Method, 2nd ed. (Springer, Berlin, 2006).
22. E. Sjostedt, L. Nordstrom, and D. J. Singh, Solid State Commun. 114, 15 (2000). 10.1016/S0038-1098(99)00577-3
23. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, An Augmented Planewave Plus Local Orbitals Program for Calculating Crystal Properties (Technische Universitat Wien, Vienna, 2002).
24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
25. E. Engel and S. H. Vosko, Phys. Rev. B 47, 13164 (1993). 10.1103/PhysRevB.47.13164
26. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
27. P. Larson, Phys. Rev. B 68, 155121 (2003). 10.1103/PhysRevB.68.155121
28. T. J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J. V. Badding, and J. O. Sofo, Phys. Rev. B 68, 125210 (2003). 10.1103/PhysRevB.68.125210
29. J. M. Ziman, Principles of the Theory of Solids (Cambridge University Press, Cambridge, England, 1972).
30. P. B. Allen, W. E. Pickett, and H. Krakauer, Phys. Rev. B 37, 7482 (1988). 10.1103/PhysRevB.37.7482
31. G. K. H. Madsen and D. J. Singh, Comput. Phys. Commun. 175, 67 (2006). 10.1016/j.cpc.2006.03.007
32. The crystal structure of hexagonal PbBi 2 Te 4 as determined from x-ray diffraction has Te atoms occupying two 6 c sites, while one 3 a and one 6 c cite is occupied by Pb and Bi atoms. These are difficult to distinguish using x rays alone because of the similar atomic numbers. Therefore, there is an ambiguity concerning whether these two sites are occupied by Pb/Bi atoms separately (ordered phase) or with a statistical distribution (disordered phase) (see Refs.). The first view is supported by the present calculations, e.g., the agreement between the theoretical and experimental bond lengths (see text), and is also in accord with what would be expected based on crystal chemical considerations (bond lengths, coordination, and charge states).
33. Y. Feutelais, B. Legendre, N. Rodier, and V. Agafonov, Mater. Res. Bull. 28, 591 (1993). 10.1016/0025-5408(93)90055-I
34. L. Zhang and D. J. Singh, Phys. Rev. B 80, 075117 (2009). 10.1103/PhysRevB.80.075117
35. D. J. Singh, Phys. Rev. B 81, 195217 (2010). 10.1103/PhysRevB.81.195217
36. D. J. Singh and I. I. Mazin, Phys. Rev. B 56, R1650 (1997). 10.1103/PhysRevB.56.R1650
37. A. F. May, D. J. Singh, and G. J. Snyder, Phys. Rev. B 79, 153101 (2009). 10.1103/PhysRevB.79.153101
38. L. Zhang, M. H. Du, and D. J. Singh, Phys. Rev. B 81, 075117 (2010). 10.1103/PhysRevB.81.075117
39. D. I. Bilc, S. D. Mahanti, and M. G. Kanatzidis, Phys. Rev. B 74, 125202 (2006). 10.1103/PhysRevB.74.125202
40. W. Jones and N. H. March, Theoretical Solid State Physics (Wiley, London, 1973).
41. J. B. Smith and H. Ehrenreich, Phys. Rev. B 25, 923 (1982). 10.1103/PhysRevB.25.923
42. D. J. Singh, Semiconductors and Semimetals, Thermoelectric Materials Research (Academic, New York, 2000), Vol. 70, p. 125.
43. Y. Wang, X. Chen, T. Cui, Y. Niu, Y. Wang, M. Wang, Y. Ma, and G. Zou, Phys. Rev. B 76, 155127 (2007). 10.1103/PhysRevB.76.155127
44. L. Lykke, B. B. Iversen, and G. K. H. Madsen, Phys. Rev. B 73, 195121 (2006). 10.1103/PhysRevB.73.195121
45. L. Bertini and C. Gatti, J. Chem. Phys. 121, 8983 (2004). 10.1063/1.1802631
46. D. J. Singh and D. Kasinathan, J. Electron. Mater. 36, 736 (2007). 10.1007/s11664-007-0154-0
47. G. K. H. Madsen, K. Schwarz, P. Blaha, and D. J. Singh, Phys. Rev. B 68, 125212 (2003). 10.1103/PhysRevB.68.125212
48. Note that in the case of Bi 2 Te 3 detailed comparison of the anisotropic resistivity with the anisotropy of the transport function σ / τ showed that the anisotropy of scattering time (τ) is less than 5% (see Ref.), while both the electrical and thermal conductivities are much more anisotropic.
49. K. P. Ong, D. J. Singh, and P. Wu, Phys. Rev. Lett. 104, 176601 (2010). 10.1103/PhysRevLett.104.176601