Predicted electronic and thermodynamic properties of a newly discovered Zn8Sb7 phase

Journal of the American Chemical Society

Volumn 133, Issue 29, 2011, Pages 11255-11261

  Pomrehn, Gregory S ^a   Toberer, Eric S ^a   Snyder, G Jeffrey ^a   Van De Walle, Axel ^a  

^a California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE CALCULATION; BINARY COMPOUNDS; BULK MATERIALS; BULK PHASE DIAGRAMS; ENERGIES OF FORMATION; HIGH TEMPERATURE; NANO PARTICULATES; SOLUTION SYNTHESIS; TEMPERATURE WINDOW; THERMOELECTRIC PROPERTIES; THERMOELECTRIC SEMICONDUCTOR;

PHASE DIAGRAMS; PHASE SEPARATION; PHASE STABILITY; SURFACE CHEMISTRY; THERMODYNAMIC PROPERTIES;

ZINC;

ANTIMONY; ZINC;

ARTICLE; ELECTRONICS; PHASE SEPARATION; SEMICONDUCTOR; SYNTHESIS; THERMODYNAMICS; VIBRATION;

EID: 79960607032     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja202458n     Document Type: Article

References (27)

1. Caillat, T.; Fleurial, J.-P.; Borshchevsky, A. J. Phys. Chem. Solids 1997, 58, 1119-1125
2. Toberer, E. S.; Rauwel, P.; Gariel, S.; Tafto, J.; Jeffrey Snyder, G. J. Mater. Chem. 2010, 20, 9877-9885
3. Snyder, G.; Christensen, M.; Nishibori, E.; Caillat, T.; Iversen, B. Nat. Mater. 2004, 3, 458-463
4. Birkel, C. S.; Mugnaioli, E.; Gorelik, T.; Kolb, U.; Panthöfer, M.; Tremel, W. J. Am. Chem. Soc. 2010, 132, 9881-9889
5. Izard, V.; Record, M.; Tedenac, J. J. Alloys Compd. 2002, 345, 257-264
6. Nylen, J.; Andersson, M.; Lidin, S.; Haussermann, U. J. Am. Chem. Soc. 2004, 126, 16306-16307
7. Nylen, J.; Lidin, S.; Andersson, M.; Iversen, B. B.; Newman, N.; Haussermann, U. Chem. Mater. 2007, 19, 834-838
8. Li, J.-B.; Record, M.-C.; Tedenac, J.-C. J. Alloys Compd. 2007, 438, 171-177
9. Liu, X.; Wang, C.; Ohnuma, I.; Kainuma, R.; Ishida, K. J. Phase Equilib. 2000, 21, 432-442
10. Kim, S.-G.; Mazin, I. I.; Singh, D. J. Phys. Rev. B 1998, 57, 6199-6203
11. Cargnoni, F.; Nishibori, E.; Rabiller, P.; Bertini, L.; Snyder, G. J.; Christensen, M.; Gatti, C.; Iversen, B. B. Chem. - Eur. J. 2004, 10, 3861-3870
12. Toberer, E. S.; Sasaki, K. A.; Chisholm, C. R. I.; Haile, S. M.; Goddard, W. A., III; Snyder, G. J. Phys. Stat. Sol. RRL 2007, 1, 253-255
13. Mikhaylushkin, A. S.; Nylen, J.; Haussermann, U. Chem. - Eur. J. 2005, 11, 4912-4920
14. Pomrehn, G. S.; Toberer, E. S.; Snyder, G. J.; van de Walle, A. Phys. Rev. B 2011, 83, 094106
15. van de Walle, A.; Asta, M. Modelling Simul. Mater. Sci. Eng. 2002, 10, 521
16. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
17. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953
18. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15
19. van de Walle, A.; Asta, M.; Ceder, G. CALPHAD J. 2002, 26, 539
20. van de Walle, A. CALPHAD J. 2009, 33, 266
21. van de Walle, A.; Ceder, G. J. Phase Equilib. 2002, 23, 348
22. van de Walle, A.; Ceder, G. Rev. Mod. Phys. 2002, 74, 11
23. Madsen, G. and Singh, D. Comput. Phys. Commun. 2006, 175
24. Kauzlarich, S. M. Chemistry, Structure, and Bonding of Zintl Phases and Ions; Wiley-VCH: Weinheim 1996.
25. Bottger, P. H. M., Pomrehn, G. S., Snyder, G. J., and Finstad, T. G., submitted.
26. van de Walle, A.; Ceder, G. Phys. Rev. B 1999, 59, 14992
27. Skriver, H. L.; Rosengaard, N. M. Phys. Rev. B 1992, 46, 7157-7168