Prediction of new stable compounds and promising thermoelectrics in the cu-Sb-Se system

Chemistry of Materials

Volumn 26, Issue 11, 2014, Pages 3427-3435

  Zhang, Yongsheng ^a   Ozoliniņš, Vidvuds ^b   Morelli, Donald ^c   Wolverton, C ^a  

^a Northwestern University   (United States)

^b Engineering IV   (United States)

^c Michigan State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER COMPOUNDS; ELECTRONIC STRUCTURE; ENTROPY; FORECASTING; LINEAR PROGRAMMING; PHONONS; THERMAL CONDUCTIVITY;

BAND STRUCTURE CALCULATION; CONFIGURATIONAL ENTROPY; HARMONIC APPROXIMATION; PHONON CALCULATION; TERNARY PHASE DIAGRAMS; THERMO-ELECTRIC MATERIALS; THERMODYNAMICALLY STABLE; VIBRATIONAL ENTROPY;

ANTIMONY COMPOUNDS;

EID: 84902189705     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm5006828     Document Type: Article

References (56)

1. Bell, L. E. Science 2008, 321, 1457-1461
2. Slack, G. A. CRC handbook of Thermoelectrics; Rowe, D. M., Ed.; CRC Press: Boca Raton, FL, 1995.
3. Snyder, G. J.; Toberer, E. S. Nat. Mater. 2008, 7, 105-114
4. Kanatzidis, M. G. Chem. Mater. 2010, 22, 648-659
5. Hsu, K. F.; Loo, S.; Guo, F.; Chen, W.; Dyck, J. S.; Uher, C.; Hogan, T.; Polychroniadis, E. K.; Kanatzidis, M. G. Science 2004, 303, 818-821
6. Poudel, B.; Hao, Q.; Ma, Y.; Lan, Y.; Minnich, A.; Yu, B.; Yan, X.; Wang, D.; Muto, A.; Vashaee, D.; Chen, X.; Liu, J.; Dresselhaus, M. S.; Chen, G.; Ren, Z. Science 2008, 320, 634-638
7. Doak, J. W.; Wolverton, C. Phys. Rev. B 2012, 86, 144202-1-144202-16
8. He, J.; Blum, I. D.; Wang, H. Q.; Girard, S. N.; Doak, J.; Zhao, L. D.; Zheng, J. C.; Casillas, G.; Wolverton, C.; Jose-Yacaman, M.; Seidman, D. N.; Kanatzidis, M. G.; Dravid, V. P. Nano Lett. 2012, 12, 5979-5984
9. Skoug, E. J.; Morelli, D. T. Phys. Rev. Lett. 2011, 107, 235901-1-235901-5
10. Morelli, D. T.; Jovovic, V.; Heremans, J. P. Phys. Rev. Lett. 2008, 101, 035901-1-035901-4
11. Zhao, L.; Lo, S.; Zhang, Y.; Sun, H.; Tan, G.; Uher, C.; Wolverton, C.; Dravid, V. P.; Kanatzidis, M. G. Nature 2014, bf 508, 373-373
12. Skoug, E. J.; Cain, J. D.; Morelli, D. T. Appl. Phys. Lett. 2010, 96, 181905-1-181905-3
13. Zhang, Y.; Skoug, E.; Cain, J.; Ozolins, V.; Morelli, D.; Wolverton, C. Phys. Rev. B 2012, 85, 054306-1-054306-6
14. Nielsen, M. D.; Ozolins, V.; Heremans, J. P. Energy Environ. Sci. 2013, 6, 570-578
15. Lu, X.; Morelli, D. T.; Xia, Y.; Zhou, F.; Ozolins, V.; Chi, H.; Zhou, X.; Uher, C. Adv. Energy Mater. 2013, 3, 342-348
16. Delaire, O.; Ma, J.; Marty, K.; May, A. F.; McGuire, M. A.; Du, M.-H.; Singh, D. J.; Podlesnyak, A.; Ehlers, G.; Lumsden, M. D.; Sales, B. C. Nat. Mater. 2011, 10, 614-619
17. Morelli, D. T.; Heremans, J. P.; Slack, G. A. Phys. Rev. B 2002, 66, 195304-1-195304-9
18. ASM Alloy Phase Diagrams Center, Villars, P., editor-in-chief; Okamoto, H.;; Cenzual, K., section editors; http://www.asminternational.org/ AsmEnterprise/APD; ASM International: Materials Park, OH, USA, 2006-2012.
19. Garin, J.; Parthé, E. Acta Crystallogr. 1972, B28, 3672-3674
20. Pfitzner, A. Z. Kristallogr. 1994, 209, 685-685
21. Imamov, R. M.; Pinsker, Z. G.; Ivchenko, A. I. Kristallografiya 1964, 9, 853-856
22. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
23. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
24. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
25. Kunc, K.; Martin, R. M. Phys. Rev. B 1981, 24, 2311-2314
26. Yin, M. T.; Cohen, M. L. Phys. Rev. B 1982, 26, 3259-3272
27. Van de Walle, A.; Asta, M.; Ceder, G. CALPHAD 2002, 26, 539-553
28. Asta, M.; Wolverton, C.; de Fontaine, D.; Dreysse, H. Phys. Rev. B 1991, 44, 4907-4913
29. Wolverton, C.; Asta, M.; Dreysse, H.; de Fontaine, D. Phys. Rev. B 1991, 44, 4914-4924
30. Wolverton, C.; Zunger, A. Phys. Rev. B 1995, 52, 8813-8828
31. Zunger, A. In Statics and Dynamics of Alloy Phase Transformations; Turchy, P. E. A.; Gonis, A., Eds: NATO Advanced Studies Institute, Series B: Physics; Plenum, New York, 1994.
32. de Fontaine, D. Solid State Phys. 1994, 47, 33-176
33. van de Walle, A.; Ceder, G. J. Phase Equilib. 2002, 23, 348-359
34. Sanchez, J. M. Phys. Rev. B 2010, 81, 224202-1-224202-13
35. Osório, R.; Froyen, S.; Zunger, Z. Phys. Rev. B 1991, 43, 14055-14072
36. Wolverton, C.; de Fontaine, D. Phys. Rev. B 1994, 49, 8627-8642
37. Sluiter, M. H. F.; Esfarjani, K.; Kawazoe, Y. Phys. Rev. Lett. 1995, 75, 3142-3145
38. Ozolinsi, V.; Wolverton, C.; Zunger, A. Phys. Rev. B 1998, 57, 6427-6443
39. Drautz, R.; Reichert, H.; Faîhnle, M.; Dosch, H.; Sanchez, J. M. Phys. Rev. Lett. 2001, 87, 236102-1-236102-4
40. Muîller, S. J. Phys.: Condens. Matter 2003, 15, R1429-R1500
41. Chen, W.; Schmidt, D.; Schneider, W. F.; Wolverton, C. Phys. Rev. B 2011, 83, 075415-1-075415-6
42. Drautz, R.; Singer, R.; Faîhnle, M. Phys. Rev. B 2003, 67, 035418-1-035418-4
43. Zhang, Y.; Blum, V.; Reuter, K. Phys. Rev. B 2007, 75, 235406-1-235406-14
44. Zhang, Y.; Reuter, K. Chem. Phys. Lett. 2008, 465, 303-306
45. Zhang, Y.; Rogal, J.; Reuter, K. Phys. Rev. B 2006, 74, 125414-1-125414-9
46. Nelson, L. J.; Hart, G. L. W.; Zhou, F.; Ozolins, V. Phys. Rev. B 2013, 87, 035125-1-035125-12
47. Blum, V.; Hart, G. L. W.; Walorski, M.; Zunger, A. Phys. Rev. B 2005, 72, 165113-1-165113-13
48. Berry, L. G. Am. Mineral. 1954, 39, 504-509
49. Wernick, J. H.; Benson, K. E. J. Phys. Chem. Solids 1957, 3, 157-159
50. Dove, M. T. Structure and Dynamics; Oxford University Press: New York, 2003.
51. Zhong, Y.; Wolverton, C.; Chang, Y. A.; Liu, Z.-K. Acta Mater. 2004, 52, 2739-2754
52. Wolverton, C.; Ozolins, V. Phys. Rev. B 2007, 75, 064101-1-065101-15
53. Akbarzadeh, A.; Ozolinsi, V.; Wolverton, C. Adv. Mater. 2007, 19, 3233-3239
54. Peierls, P. Ann. Phys. (NY) 1929, 3, 1055-1101
55. Broido, D. A.; Malorny, M.; Birner, G.; Mingo, N.; Stewart, D. A. Appl. Phys. Lett. 2007, 91, 231922-1-231922-3
56. Allen, P. B. Phys. Rev. B 2013, 88, 144302-1-144302-5