Energetic stability, structural transition, and thermodynamic properties of ZnSnO3

Applied Physics Letters

Volumn 98, Issue 9, 2011, Pages

  Gou, Huiyang ^a,b   Zhang, Jingwu ^b   Li, Zhiping ^b   Wang, Gongkai ^a   Gao, Faming ^b   Ewing, Rodney C ^c   Lian, Jie ^a  

^a RENSSELAER POLYTECHNIC INSTITUTE   (United States)

^b YANSHAN UNIVERSITY   (China)

^c UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTANT VOLUMES; ENERGETIC STABILITY; ENTHALPY DIFFERENCES; FIRST-PRINCIPLES CALCULATION; HELMHOLTZ FREE ENERGY; HIGH PRESSURE; HIGH-PRESSURE ENVIRONMENT; IMAGINARY FREQUENCY; PHASE TRANSFORMATION; PHONON SPECTRUM; STRUCTURAL TRANSITIONS; ZERO PRESSURE; ZERO-POINT ENERGIES; ZNO;

DEBYE TEMPERATURE; FREE ENERGY; PRESSURE EFFECTS; ZINC OXIDE;

PHASE STABILITY;

EID: 79952389112     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3562013     Document Type: Article

References (39)

1. D. Vanderbilt, Curr. Opin. Solid State Mater. Sci. 1359-0286 2, 701 (1997). 10.1016/S1359-0286(97)80013-7
2. R. E. Cohen, J. Phys. Chem. Solids 0022-3697 61, 139 (2000). 10.1016/S0022-3697(99)00272-3
3. R. Resta, Modell. Simul. Mater. Sci. Eng. 0965-0393 11, R69 (2003). 10.1088/0965-0393/11/4/201
4. K. M. Rabe and P. Ghosez, Physics of Ferroelectrics (Springer, Berlin, 2007), pp. 117-174. 10.1007/978-3-540-34591-6-4
5. G. Sághi-Szabó, R. E. Cohen, and H. Krakauer, Phys. Rev. Lett. 0031-9007 80, 4321 (1998). 10.1103/PhysRevLett.80.4321
6. J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe, Phys. Rev. B 0556-2805 71, 014113 (2005). 10.1103/PhysRevB.71.014113 (Pubitemid 40486273)
7. G. Catalan and J. F. Scott, Adv. Mater. (Weinheim, Ger.) 0935-9648 21, 2463 (2009). 10.1002/adma.200802849
8. Y. Inaguma, M. Yoshida, and T. Katsumata, J. Am. Chem. Soc. 0002-7863 130, 6704 (2008). 10.1021/ja801843v (Pubitemid 351748396)
9. J. Y. Son, G. Lee, M. H. Jo, H. Kim, H. M. Jang, and Y. H. Shin, J. Am. Chem. Soc. 0002-7863 131, 8386 (2009). 10.1021/ja903133n
10. D. Kovacheva and K. Petrov, Solid State Ion. 109, 327 (1998). 10.1016/S0167-2738(97)00507-9
11. I. Stambolova, K. Konstantinov, D. Kovacheva, P. Peshev, and T. Donchev, J. Solid State Chem. 0022-4596 128, 305 (1997). 10.1006/jssc.1996.7174 (Pubitemid 127347204)
12. S. Y. Shen and T. S. Zhang, Sens. Actuators B 0925-4005 12, 5 (1993).
13. M. Inagaki, T. Kuroishi, Y. Yamashita, and M. Urata, Z. Anorg. Allg. Chem. 0044-2313 527, 193 (1985).
14. J. Xu, X. Jia, X. Lou, and J. Shen, Solid-State Electron. 0038-1101 50, 504 (2006). 10.1016/j.sse.2006.02.001
15. B. Y. Geng, C. H. Fang, F. M. Zhan, and N. Yu, Small 1613-6810 4, 1337 (2008). 10.1002/smll.200701177
16. Z. Wang, J. Liu, F. Wang, S. Chen, H. Luo, and X. Yu, J. Phys. Chem. C 1932-7447 114, 13577 (2010).
17. H. Wang, H. Huang, and B. Wang, Solid State Commun. 0038-1098 149, 1849 (2009). 10.1016/j.ssc.2009.07.009
18. H. Y. Gou, F. M. Gao, and J. W. Zhang, Comput. Mater. Sci. 0927-0256 49, 552 (2010). 10.1016/j.commatsci.2010.05.049
19. J. Zhang, K. L. Yao, Z. L. Liu, G. Y. Gao, Z. Y. Sun, and S. W. Fan, Phys. Chem. Chem. Phys. 1463-9076 12, 9197 (2010). 10.1039/b920065g
20. M. Nakayama, M. Nogami, M. Yoshida, T. Katsumata, and Y. Inaguma, Adv. Mater. (Weinheim, Ger.) 0935-9648 22, 2579 (2010). 10.1002/adma.200903432
21. C. A. Hoel, J. M. G. Amores, E. Moran, M. A. Alario-Franco, J. F. Gaillard, and K. R. Poeppelmeier, J. Am. Chem. Soc. 0002-7863 132, 16479 (2010). 10.1021/ja106048x
22. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. 0044-2968 220, 567 (2005). 10.1524/zkri.220.5.567.65075 (Pubitemid 40778242)
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
24. K. Refson, S. J. Clark, and P. R. Tulip, Phys. Rev. B 0556-2805 73, 155114 (2006). 10.1103/PhysRevB.73.155114 (Pubitemid 43608290)
25. H. Mizoguchi, H. W. Eng, and P. M. Woodward, Inorg. Chem. 0020-1669 43, 1667 (2004). 10.1021/ic034551c
26. M. Yoshida, T. Katsumata, and Y. Inaguma, Inorg. Chem. 0020-1669 47, 6296 (2008). 10.1021/ic800370r
27. Y. Inaguma, K. Hasumi, M. Yoshida, T. Ohba, and T. Katsumata, Inorg. Chem. 0020-1669 47, 1868 (2008). 10.1021/ic701851e
28. J. Ko and C. T. Prewitt, Phys. Chem. Miner. 0342-1791 15, 355 (1988). 10.1007/BF00311040
29. W. Zhong and D. Vanderbilt, Phys. Rev. B 0556-2805 53, 5047 (1996). 10.1103/PhysRevB.53.5047
30. X. Chen, W. Wolf, R. Podloucky, and P. Rogl, Phys. Rev. B 0556-2805 76, 092102 (2007). 10.1103/PhysRevB.76.092102
31. Y. Wang, J. A. Yan, and M. Y. Chou, Phys. Rev. B 0556-2805 77, 014101 (2008). 10.1103/PhysRevB.77.014101
32. H. Yusa, M. Akaogi, N. Sata, H. Kojitani, R. Yamamoto, and Y. Ohishi, Phys. Chem. Miner. 0342-1791 33, 217 (2006). 10.1007/s00269-006-0070-5
33. K. Leinenweber, Y. Wang, T. Yagi, and H. Yusa, Am. Mineral. 0003-004X 79, 197 (1994).
34. C. Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996).
35. T. Maekawa, K. Kurosaki, and S. Yamanaka, J. Alloys Compd. 0925-8388 416, 214 (2006). 10.1016/j.jallcom.2005.08.032
36. M. Akaogi, H. Yusa, E. Ito, T. Yagi, K. Suito, and J. T. Iiyama, Phys. Chem. Miner. 0342-1791 17, 17 (1990). 10.1007/BF00209220
37. B. B. Karki and R. M. Wentzcovitch, J. Geophys. Res. 0148-0227 107, 2267 (2002). 10.1029/2001JB000702
38. A. M. Hofmeister and E. Ito, Phys. Chem. Miner. 0342-1791 18, 423 (1992).
39. T. Ashida, Y. Miyamoto, and S. Kume, Phys. Chem. Miner. 0342-1791 12, 129 (1985). 10.1007/BF00308204