First-principle study of electronic, structural properties and stability of Sn0.5M0.5O2, M=Ti, Mn, Sb, Pb

Physica B: Condensed Matter

Volumn 421, Issue , 2013, Pages 132-137

  Xie, Xuejia ^a   Jia, Jinqian ^a   Han, Lingjun ^a   Song, Xiuli ^a   Zhong, Liping ^a   Liang, Zhenhai ^a   Fan, Caimei ^a   Han, Peide ^a  

^a TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Electronic structure; First principles calculation; Formation energy; Solid solutions electrode

Indexed keywords

DEVELOPMENT AND APPLICATIONS; FIRST-PRINCIPLE STUDY; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; MIXED SYSTEMS; SOLID SOLUTIONS ELECTRODES;

CALCULATIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LEAD; MANGANESE; SOLID SOLUTIONS; TIN;

EXPERIMENTS;

EID: 84877960016     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2013.04.018     Document Type: Article

References (65)

1. L.M. Fang, X.T. Zu, and Z.J. Li J. Mater. Sci.: Mater. Electron 19 2008 868
2. K. Zakrzewska, and M. Radecka Thin Solid Films 515 2007 8332
3. C. Körber, P. Ágoston, and A. Klein Sensors Actuator B: Chem 139 2009 665
4. M.M. Bagheri-Mohagheghi, and M. Shokooh-Saremi J. Phys. D: Appl. Phys 37 2004 1248
5. A. Bouaine, and N. Brihi J. Phys. Chem. C 111 2007 2924
6. R. Dolbec, M.A.EI Khakani, A.M. Serventi, M. Trudeau, and R.G. Saint-Jacques Thin Solid Films 419 2002 230
7. B. Stjerna, and C.G. Granqvist J. Appl. Phys. 68 1990 6241
8. Y.H. Cui, Y.J. Feng, and Z.Q. Liu Electrochim. Acta 54 2009 4903
9. Ç. KIlIç, and A. Zunger Phys. Rev. Lett. 88 2002 095501
10. S. Chappel, and A. Zaban Sol. Energy Mater. Sol. Cells 71 2002 141
11. A.Y. El-Etre, and S.M. Reda Appl. Surf. Sci. 256 2010 6601
12. R.J. Xuan, and H.X. Liu Chin. Phys. B 21 2012 088104
13. Z.Y. Wang, D.Y. Luan, and F.Y.C. Boey J. Am. Chem. Soc. 133 2011 4738
14. Y. Yoshida, S. Tokashiki, and K. Kubota Sol. Energy Mater. Sol. Cells 92 2008 646
15. P. Hidalgo, R.H.R. Castro, and A.C.V. Coelho Chem. Mater. 17 2005 4149
16. M.J. Madou, and S.R. Morrison Chemical Sensing With Solid State Devices 1989 Academic Press Boston
17. D. Zaouk, Y. Zaatar, A. Khoury, C. Llinares, J.P. Charles, and J. Bechara J. Appl. Phys. 87 2000 7539
18. B.A. Hamad Eur. Phys. J. B 70 2009 163
19. S.W. Lee, Y.W. Kim, and H. Chen Appl. Phys. Lett. 78 2001 350
20. A. Schleife, J.B. Varley, F. Fuchs, C. Rodl, F. Bechstedt, P. Rinke, A. Janotti, and C.G. Van de Walle Phys. Rev. B 83 2011 035116
21. N.I. Medvedeva, V.P. Zhukov, M.Ya. Khodos, and V.A. Gubanov Phys. Status Solidi B 160 1990 517
22. Z.H. Liang, Y.B. Ding, J.Q. Jia, C.M. Fan, and P.D. Han Phys. B 406 2011 2266
23. G.Q. Qin, D.C. Li, Z.W. Chen, Y.L. Hou, Z.J. Feng, and S.M. Liu Comput. Mater. Sci. 46 2009 418
24. H. Yahla, A. Boukra, M. Belhakem, and B.E. Lippens Solid State Commun. 149 2009 2202
25. A. Punnoose, J. Hays, A. Thurber, M.H. Engelhard, R.K. Kukkadapu, C. Wang, V. Shutthanandan, and S. Thevuthasan Phys. Rev. B 72 2005 054402
26. Y. Lu, P.J. Wang, C.W. Zhang, X.Y. Feng, L. Jiang, and G.L. Zhang Phys. B 406 2011 3137
27. N.S. Ramgir, I.S. Mulla, and K.P. Vijayamohanan Sensors Actuators B: Chem 107 2005 708
28. Z. Zhu, R.C. Deka, and A. Chutia J. Phys. Chem. Solids 70 2009 1248
29. M.A. Ali, and A.K.M.A. Islam Phys. B 407 2012 1020
30. J.Q. Jia, W.T. Zhang, A.Z.H. Liang, X.C. Zhang, C.M. Fan, and P.D. Han Phys. B 407 2012 1985
31. N.H. Hong, J. Sakai, W. Prellier, and A. Hassini J. Phys.: Condens. Matter 17 2005 1697
32. N.H. Hong, and J. Sakai Phys. B 358 2005 265
33. Y. Yamaguchi, K. Tabata, and T. Yashima J. Mol. Struc: THEOCHEM 714 2005 221
34. W. Zhou, L. Liu, M. Yuan, Q. Song, and P. Wu Comput. Mater. Sci 54 2012 109
35. G. Zhang, Y. Lu, X. Feng, C. Zhang, and P. Wang J. Synth. Cryst 40 2011 1623
36. W.H. Baur, and A.A. Khan Acta Crystallogr. B 27 1971 2133
37. H. Wang, Y. Yan, Y. Sh. Mohammed, X. Du, K. Li, and H. Jin J. Magn. Magn. Mater. 321 2009 337
38. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne J. Phys.: Condens. Matter 14 2002 2717
39. J.D. Pack, H.J. Monkhorst, and D.L. Freeman Solid State Commun. 29 1979 723
40. R.D. King-Smith, M.C. Payne, and J.S. Lin Phys. Rev. B 44 1991 13063
41. A. Seidl, A. Gorling, P. Vogl, J.A. Majewski, and M. Levy Phys. Rev. B 53 1996 3764
42. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
43. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
44. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
45. D. Vanderbilt Phys. Rev. B 41 1990 7892
46. R.D. Shannon Acta Crystallogr A32 1976 751
47. E. Degoli, G. Cantele, E. Luppi, R. Magri, D. Ninno, O. Bisi, and S. Ossicini Phys. Rev. B 69 2004 155411
48. N. Kazume, Y. Masahito, and H. Masayuki Phys. Rev. B 77 2008 035330
49. Y. Zhang, X.H. Shao, and Z.Q. Wang Acta Phys. Sin 59 2010 5652
50. R. Long, Y. Dai, G. Meng, and B.B. Huang Phys. Chem. Chem. Phys. 11 2009 8165
51. L.B. Kong, J. Ma, and H. Huang J. Alloys Compd 336 2002 315
52. W.T. Zhang, Taiyuan University of Technology, Taiyuan, China, 2011, (Master dissertation).
53. L. Wei, X. Mao, A. Lin, F. Gan, and J. Russ. Electrochemistry 47 2011 1394
54. A.T. Paxton, M. Methfessel, and D.G. Pettifor Proc. R. Soc. Lond. A 453 1997 1493
55. 2 anode with intermediate layers of oxide solid solution, Taiyuan University of Technology, Taiyuan, China, 2007, (Doctoral dissertation).
56. Q.X. Chu, Z.H. Liang, Y.F. Sun, R.P. Wang, and C.M. Fan Rare Met. Mater. Eng. 38 2009 821
57. X.L. Song, and Z.H. Liang J. Funct. Mater 9 2012 1143
58. J.Q. Jia, X.J. Xie, Z.H. Liang, X.C. Zhang, C.M. Fan, and P.D. Han Chem. J. Chin. Univ 33 2012 1050
59. G. Mallia, and N.M. Harrison Phys. Rev. B 75 2007 165201
60. R.A. Heaton, J.G. Harrison, and C.C. Lin Phys. Rev. B 28 1983 5992
61. Y.J. Feng, J.F. Liu, and Y.H. Cui Environmental Electrocatalytic Electrode - Structure, Characteristic and Preparation 2010 Science Press China
62. H. Kimura, T. Fukumura, M. Kawasaki, K. Inaba, T. Hasegawa, and H. Koinuma Appl. Phys. Lett. 80 2002 94
63. M. Radecka, K. Zakrzewska, and M. Rekas Sensor Actuator B 47 1998 194 204
64. Y.H. Cui, Y.J. Feng, and J.F. Liu Chin. J Mater. Res 19 2005 47
65. L. Wei, X.H. Mao, A. Lin, and F. Gan Russ. J. Electrochem 47 2011 1493