Ab initio energetics of charge compensating point defects: A case study on MgO

Computational Materials Science

Volumn 73, Issue , 2013, Pages 41-55

  Lin, Shih Kang ^a   Yeh, Chao Kuei ^a   Puchala, Brian ^b   Lee, Yueh Lin ^b   Morgan, Dane ^b  

^a NATIONAL CHENG KUNG UNIVERSITY   (Taiwan)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

Charged defects; Defect formation energy (DFE); Density functional theory (DFT); MgO; Potential shift; Schottky defect

Indexed keywords

CHARGED DEFECTS; DEFECT FORMATION ENERGIES; DENSITY FUNCTIONAL THEORIES (DFT); MGO; POTENTIAL SHIFT; SCHOTTKY DEFECTS;

BINDING ENERGY; CALCULATIONS; CELLS; CHEMICAL BONDS; CYTOLOGY; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; MAGNESIA; POINT DEFECTS; SEPARATION;

DEFECTS;

EID: 84875419134     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.02.005     Document Type: Article

References (62)

1. A.F. Kohan Physical Review B 61 22 2000 15019 15027
2. G.J. Ackland Philosophical Magazine A-Physics of Condensed Matter Structure Defects and Mechanical Properties 75 3 1997 713 732
3. A. Janotti, and C.G. Van de Walle Physical Review B 76 16 2007
4. S.H. Wei, S.B. Zhang, and A. Zunger Journal of Applied Physics 87 3 2000 1304 1311
5. J. Zhu Acta Materialia 57 1 2009 202 212
6. R.M. Nieminen Modelling and Simulation in Materials Science and Engineering 17 8 2009
7. M. Leslie, and M.J. Gillan Journal of Physics C-Solid State Physics 18 5 1985 973 982
8. G. Makov, and M.C. Payne Physical Review B 51 7 1995 4014 4022
9. U. Gerstmann Physica B-Condensed Matter 340 2003 190 194
10. C.W.M. Castleton, A. Hoglund, and S. Mirbt Modelling and Simulation in Materials Science and Engineering 17 8 2009
11. S. Lany, and A. Zunger Modelling and Simulation in Materials Science and Engineering 17 8 2009
12. C. Freysoldt, J. Neugebauer, and C.G. Van de Walle Physical Review Letters 102 1 2009
13. S.B. Zhang, and J.E. Northrup Physical Review Letters 67 17 1991 2339 2342
14. C.G. Van de Walle, and J. Neugebauer Journal of Applied Physics 95 8 2004 3851 3879
15. S. Lany, and A. Zunger Physical Review B 78 23 2008
16. X. Li Acta Materialia 57 19 2009 5882 5891
17. C.W.M. Castleton, A. Hoglund, and S. Mirbt Physical Review B 73 3 2006
18. C.W.M. Castleton, and S. Mirbt Physica B-Condensed Matter 340 2003 407 411
19. C.W.M. Castleton, and S. Mirbt Physical Review B 70 19 2004
20. N.D.M. Hine Physical Review B 79 2 2009
21. J. Shim Physical Review B 71 3 2005
22. A.F. Wright, and N.A. Modine Physical Review B 74 23 2006
23. A. Devita Physical Review B 46 20 1992 12964 12973
24. A. Devita Physical Review Letters 68 22 1992 3319 3322
25. D. Alfe, and M.J. Gillan Physical Review B 71 22 2005
26. J. He Acta Materialia 55 13 2007 4325 4337
27. G. Kresse, and J. Furthmuller Computational Materials Science 6 1 1996 15 50
28. G. Kresse, and D. Joubert Physical Review B 59 3 1999 1758 1775
29. J.P. Perdew, K. Burke, and M. Ernzerhof Physical Review Letters 77 18 1996 3865 3868
30. P.E. Blochl Physical Review B 50 24 1994 17953 17979
31. H.J. Monkhorst, and J.D. Pack Physical Review B 13 12 1976 5188 5192
32. B.H. Rose Physics 7 21 1974 3981 3987
33. M.I.J. Probert, and M.C. Payne Physical Review B 67 7 2003
34. K. Reuter, and M. Scheffler Physical Review B 65 3 2002
35. K. Johnston Physical Review B 70 8 2004
36. E. Heifets, J. Ho, and B. Merinov Physical Review B 75 15 2007
37. Y.A. Mastrikov Surface Science 603 2 2009 326 335
38. NIST. NIST Chemistry WebBook. NIST Standard Reference Database No. 69, 2003 < http://webbook.nist.gov/chemistry/ >.
39. Y.L. Lee Physical Review B 80 22 2009
40. X. Luo, B. Wang, and Y. Zheng Physical Review B 80 10 2009
41. http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html.
42. P.A. Schultz Physical Review B 60 3 1999 1551 1554
43. P.A. Schultz Physical Review Letters 84 9 2000 1942 1945
44. J. Lento, J.L. Mozos, and R.M. Nieminen Journal of Physics-Condensed Matter 14 10 2002 2637 2645
45. K. Garikipati Journal of the Mechanics and Physics of Solids 54 9 2006 1929 1951
46. B. Puchala, M.L. Falk, and K. Garikipati Physical Review B 77 17 2008
47. J. Yamashita, and T. Kurosawa Journal of the Physical Society of Japan 9 6 1954 944 953
48. B.C. Harding, and D.M. Price Philosophical Magazine 26 1 1972 253
49. B.C. Harding Physics Letters A A40 3 1972 227
50. I.M. Boswarva, and A.D. Franklin In: Symposium on Mass Transport in Oxides 1967 NBS Publication Gaithersburg, MD
51. I.M. Boswarva Journal of Physics Part C Solid State Physics 5 1 1972 L5
52. W.C. Mackrodt, and R.F. Stewart Physics 12 3 1979 431 449
53. Y. Zhu, J. Tafto, and M. Suenaga MRS Bulletin 16 11 1991 54 59
54. M.B. Sahariah Indian Journal of Pure & Applied Physics 37 4 1999 306 312
55. C.A. Gilbert Physical Review B 76 18 2007
56. C.B. Alcock, and G.P. Stavropoulos Journal of the American Ceramic Society 54 1971 8
57. C.M. Osburn, and R.W. Vest Journal of the American Ceramic Society 54 1971 8
58. E. Ito, and E. Takahashi Ultrahigh-pressure phase transformations and the constitution of the deep mantle M.H. Manghnani, Y. Syono, High-Pressure Research in Mineral Physics 1987 Terra Scientific Pub. Co./American Geophysical Union Tokyo/Washington DC 221 229
59. J.A. Van Orman, and K.L. Crispin Reviews in Mineralogy and Geochemistry 72 2010 757 825
60. J.A. Van Orman Geophysical Research Letters 30 2 2003
61. J.A. Van Orman, C. Li, and K.L. Crispin Physics of the Earth and Planetary Interiors 172 1-2 2009 34 42
62. S. Saha Physical Review B 84 18 2011 184102