SCOPUS 정보 검색 플랫폼

Journal of Materials Chemistry C

Volumn 1, Issue 48, 2013, Pages 8194-8208

Understanding the defect chemistry of tin monoxide

(4) Allen, Jeremy P a Scanlon, David O b,d Piper, Louis F J c Watson, Graeme W a

a TRINITY COLLEGE DUBLIN (Ireland)

b UNIVERSITY COLLEGE LONDON (United Kingdom)

c BINGHAMTON UNIVERSITY (United States)

d DIAMOND LIGHT SOURCE LTD (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EXPERIMENTAL SPECTRA; FORMATION ENERGIES; LAYERED STRUCTURES; N-TYPE CONDUCTIVITY; P-TYPE CONDUCTIVITY; TRANSPARENT P-TYPE CONDUCTORS; VALENCE-BAND MAXIMUMS; VAN DER WAALS CORRECTION;

CHEMICAL BONDS; CHEMICAL POTENTIAL; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; ENERGY GAP; TIN; VAN DER WAALS FORCES;

DEFECTS;

EID: 84888366883 PISSN: 20507534 EISSN: 20507526 Source Type: Journal
DOI: 10.1039/c3tc31863j Document Type: Article

Times cited : (77)

References (163)

1
- 0035277957
- Z. Han N. Guo F. Li W. Zhang H. Zhao Y. Qian Mater. Lett. 2001 48 99 103
- (2001) Mater. Lett. , vol.48 , pp. 99-103
- Han, Z.¹ Guo, N.² Li, F.³ Zhang, W.⁴ Zhao, H.⁵ Qian, Y.⁶

2
- 0038347502
- A. Odani A. Nimberger B. Markovsky E. Sominski E. Levi G. G. Kumar M. Motiei A. Gedanken P. Dan D. Aurbach J. Power Sources 2003 119 517 521
- (2003) J. Power Sources , vol.119 , pp. 517-521
- Odani, A.¹ Nimberger, A.² Markovsky, B.³ Sominski, E.⁴ Levi, E.⁵ Kumar, G.G.⁶ Motiei, M.⁷ Gedanken, A.⁸ Dan, P.⁹ Aurbach, D.¹⁰

3
- 0033732531
- J. Calderer P. Molinàs J. Suieiras E. Llobet X. Vilanova X. Correig F. Masana A. Rodríguez Microelectron. Reliab. 2000 40 807 810
- (2000) Microelectron. Reliab. , vol.40 , pp. 807-810
- Calderer, J.¹ Molinàs, P.² Suieiras, J.³ Llobet, E.⁴ Vilanova, X.⁵ Correig, X.⁶ Masana, F.⁷ Rodríguez, A.⁸

4
- 0035481937
- X. Q. Pan L. Fu J. Electroceram. 2001 7 35 46
- (2001) J. Electroceram. , vol.7 , pp. 35-46
- Pan, X.Q.¹ Fu, L.²

5
- 48249108407
- Y. Ogo H. Hiramatsu K. Nomura H. Yanagi T. Kamiya M. Hirano H. Hosono Appl. Phys. Lett. 2008 93 032113
- (2008) Appl. Phys. Lett. , vol.93 , pp. 032113
- Ogo, Y.¹ Hiramatsu, H.² Nomura, K.³ Yanagi, H.⁴ Kamiya, T.⁵ Hirano, M.⁶ Hosono, H.⁷

6
- 9744248669
- K. Nomura H. Ohta A. Takagi T. Kamiya M. Hirano H. Hosono Nature 2004 432 488 492
- (2004) Nature , vol.432 , pp. 488-492
- Nomura, K.¹ Ohta, H.² Takagi, A.³ Kamiya, T.⁴ Hirano, M.⁵ Hosono, H.⁶

7
- 57049171379
- J. H. Na M. Kitamura Y. Arakawa Appl. Phys. Lett. 2008 93 213505
- (2008) Appl. Phys. Lett. , vol.93 , pp. 213505
- Na, J.H.¹ Kitamura, M.² Arakawa, Y.³

8
- 77954333717
- K. Nomura T. Aoki K. Nakamura T. Kamiya T. Nakanishi T. Hasegawa M. Kimura T. Kawase M. Hirano H. Hosono Appl. Phys. Lett. 2010 96 263509
- (2010) Appl. Phys. Lett. , vol.96 , pp. 263509
- Nomura, K.¹ Aoki, T.² Nakamura, K.³ Kamiya, T.⁴ Nakanishi, T.⁵ Hasegawa, T.⁶ Kimura, M.⁷ Kawase, T.⁸ Hirano, M.⁹ Hosono, H.¹⁰

9
- 77956047908
- H. Yabuta N. Kaji R. Hayashi H. Kumomi K. Nomura T. Kamiya M. Hirano H. Hosono Appl. Phys. Lett. 2010 97 072111
- (2010) Appl. Phys. Lett. , vol.97 , pp. 072111
- Yabuta, H.¹ Kaji, N.² Hayashi, R.³ Kumomi, H.⁴ Nomura, K.⁵ Kamiya, T.⁶ Hirano, M.⁷ Hosono, H.⁸

10
- 80051931139
- A. Walsh C. R. A. Catlow M. Miskufova A. A. Sokol J. Phys.: Condens. Matter 2011 23 334217
- (2011) J. Phys.: Condens. Matter , vol.23 , pp. 334217
- Walsh, A.¹ Catlow, C.R.A.² Miskufova, M.³ Sokol, A.A.⁴

11
- 79952382871
- C. R. A. Catlow A. A. Sokol A. Walsh Chem. Commun. 2011 12 3386 3388
- (2011) Chem. Commun. , vol.12 , pp. 3386-3388
- Catlow, C.R.A.¹ Sokol, A.A.² Walsh, A.³

12
- 84870044880
- D. O. Scanlon G. W. Watson J. Mater. Chem. 2012 22 25236 25245
- (2012) J. Mater. Chem. , vol.22 , pp. 25236-25245
- Scanlon, D.O.¹ Watson, G.W.²

13
- 0030563481
- H. Hosono N. Kikuchi N. Ueda H. Kawazoe J. Non-Cryst. Solids 1996 198-200 165 169
- (1996) J. Non-Cryst. Solids , vol.198-200 , pp. 165-169
- Hosono, H.¹ Kikuchi, N.² Ueda, N.³ Kawazoe, H.⁴

14
- 0031258719
- H. Kawazoe H. Yasakuwa H. Hyodo M. Kurita H. Yanagi H. Hosono Nature 1997 389 939 942
- (1997) Nature , vol.389 , pp. 939-942
- Kawazoe, H.¹ Yasakuwa, H.² Hyodo, H.³ Kurita, M.⁴ Yanagi, H.⁵ Hosono, H.⁶

15
- 0034251075
- H. Kawazoe H. Yanagi K. Ueda H. Hosono MRS Bull. 2000 25 28 36
- (2000) MRS Bull. , vol.25 , pp. 28-36
- Kawazoe, H.¹ Yanagi, H.² Ueda, K.³ Hosono, H.⁴

16
- 79956010906
- H. Hiramatsu K. Ueda H. Ohta M. Orita M. Hirano H. Hosono Appl. Phys. Lett. 2012 81 598 600
- (2012) Appl. Phys. Lett. , vol.81 , pp. 598-600
- Hiramatsu, H.¹ Ueda, K.² Ohta, H.³ Orita, M.⁴ Hirano, M.⁵ Hosono, H.⁶

17
- 0036607416
- H. Hiramatsu M. Orita M. Hirano K. Ueda H. Hosono J. Appl. Phys. 2002 91 9177 9181
- (2002) J. Appl. Phys. , vol.91 , pp. 9177-9181
- Hiramatsu, H.¹ Orita, M.² Hirano, M.³ Ueda, K.⁴ Hosono, H.⁵

18
- 0037157416
- K. Ueda H. Hosono Thin Solid Films 2002 411 115 118
- (2002) Thin Solid Films , vol.411 , pp. 115-118
- Ueda, K.¹ Hosono, H.²

19
- 0037450261
- H. Hiramatsu K. Ueda H. Ohta M. Hirano T. Kamiya H. Hosono Appl. Phys. Lett. 2003 82 1048 1050
- (2003) Appl. Phys. Lett. , vol.82 , pp. 1048-1050
- Hiramatsu, H.¹ Ueda, K.² Ohta, H.³ Hirano, M.⁴ Kamiya, T.⁵ Hosono, H.⁶

20
- 34548444596
- M. Snure A. Tiwari Appl. Phys. Lett. 2007 91 092123
- (2007) Appl. Phys. Lett. , vol.91 , pp. 092123
- Snure, M.¹ Tiwari, A.²

21
- 44949241348
- K. G. Godinho G. W. Watson A. Walsh A. J. H. Green D. J. Payne J. Harmer R. G. Egdell J. Mater. Chem. 2008 18 2798 2806
- (2008) J. Mater. Chem. , vol.18 , pp. 2798-2806
- Godinho, K.G.¹ Watson, G.W.² Walsh, A.³ Green, A.J.H.⁴ Payne, D.J.⁵ Harmer, J.⁶ Egdell, R.G.⁷

22
- 61549132002
- T. Arnold D. J. Payne A. Bourlange J. P. Hu R. G. Egdell L. F. J. Piper L. Colakerol A. De Masi P. A. Glans T. Learmonth K. E. Smith J. Guo D. O. Scanlon A. Walsh B. J. Morgan G. W. Watson Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 075102
- (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.79 , pp. 075102
- Arnold, T.¹ Payne, D.J.² Bourlange, A.³ Hu, J.P.⁴ Egdell, R.G.⁵ Piper, L.F.J.⁶ Colakerol, L.⁷ De Masi, A.⁸ Glans, P.A.⁹ Learmonth, T.¹⁰ Smith, K.E.¹¹ Guo, J.¹² Scanlon, D.O.¹³ Walsh, A.¹⁴ Morgan, B.J.¹⁵ Watson, G.W.¹⁶

23
- 70350227089
- D. O. Scanlon A. Walsh G. W. Watson Chem. Mater. 2009 21 4568 4576
- (2009) Chem. Mater. , vol.21 , pp. 4568-4576
- Scanlon, D.O.¹ Walsh, A.² Watson, G.W.³

24
- 58949101854
- D. O. Scanlon A. Walsh B. J. Morgan G. W. Watson D. J. Payne R. G. Egdell Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 035101
- (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.79 , pp. 035101
- Scanlon, D.O.¹ Walsh, A.² Morgan, B.J.³ Watson, G.W.⁴ Payne, D.J.⁵ Egdell, R.G.⁶

25
- 85018729223
- D. Shin J. S. Foord D. J. Payne T. Arnold D. J. Aston R. G. Egdell K. G. Godinho D. O. Scanlon B. J. Morgan G. W. Watson E. Mudnier C. Yaicle A. Pougier L. Colakerol P. A. Glasns L. F. J. Piper K. E. Smith Phys. Rev. B: Condens. Matter Mater. Phys. 2009 80 233105
- (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.80 , pp. 233105
- Shin, D.¹ Foord, J.S.² Payne, D.J.³ Arnold, T.⁴ Aston, D.J.⁵ Egdell, R.G.⁶ Godinho, K.G.⁷ Scanlon, D.O.⁸ Morgan, B.J.⁹ Watson, G.W.¹⁰ Mudnier, E.¹¹ Yaicle, C.¹² Pougier, A.¹³ Colakerol, L.¹⁴ Glasns, P.A.¹⁵ Piper, L.F.J.¹⁶ Smith, K.E.¹⁷

26
- 77949545273
- K. G. Godinho J. J. Carey B. J. Morgan D. O. Scanlon G. W. Watson J. Mater. Chem. 2010 20 1086 1096
- (2010) J. Mater. Chem. , vol.20 , pp. 1086-1096
- Godinho, K.G.¹ Carey, J.J.² Morgan, B.J.³ Scanlon, D.O.⁴ Watson, G.W.⁵

27
- 74549164873
- D. O. Scanlon K. G. Godinho B. J. Morgan G. W. Watson J. Chem. Phys. 2010 132 024707
- (2010) J. Chem. Phys. , vol.132 , pp. 024707
- Scanlon, D.O.¹ Godinho, K.G.² Morgan, B.J.³ Watson, G.W.⁴

28
- 78149287979
- D. O. Scanlon G. W. Watson J. Phys. Chem. Lett. 2010 1 3195 3199
- (2010) J. Phys. Chem. Lett. , vol.1 , pp. 3195-3199
- Scanlon, D.O.¹ Watson, G.W.²

29
- 79952264125
- D. O. Scanlon G. W. Watson J. Mater. Chem. 2011 21 3655 3663
- (2011) J. Mater. Chem. , vol.21 , pp. 3655-3663
- Scanlon, D.O.¹ Watson, G.W.²

30
- 80051931526
- K. G. Godinho B. J. Morgan J. P. Allen D. O. Scanlon G. W. Watson J. Phys.: Condens. Matter 2011 23 334201
- (2011) J. Phys.: Condens. Matter , vol.23 , pp. 334201
- Godinho, K.G.¹ Morgan, B.J.² Allen, J.P.³ Scanlon, D.O.⁴ Watson, G.W.⁵

31
- 0035848195
- H. Yanagi T. Hase S. Ibuki K. Ueda H. Hosono Appl. Phys. Lett. 2001 78 1583 1585
- (2001) Appl. Phys. Lett. , vol.78 , pp. 1583-1585
- Yanagi, H.¹ Hase, T.² Ibuki, S.³ Ueda, K.⁴ Hosono, H.⁵

32
- 33646203773
- D. J. Payne R. G. Egdell A. Walsh G. W. Watson J. H. Guo P. A. Glans T. Learmonth K. E. Smith Phys. Rev. Lett. 2006 96 157403
- (2006) Phys. Rev. Lett. , vol.96 , pp. 157403
- Payne, D.J.¹ Egdell, R.G.² Walsh, A.³ Watson, G.W.⁴ Guo, J.H.⁵ Glans, P.A.⁶ Learmonth, T.⁷ Smith, K.E.⁸

33
- 80053554609
- A. Walsh D. J. Payne R. G. Egdell G. W. Watson Chem. Soc. Rev. 2011 40 4455 4463
- (2011) Chem. Soc. Rev. , vol.40 , pp. 4455-4463
- Walsh, A.¹ Payne, D.J.² Egdell, R.G.³ Watson, G.W.⁴

34
- 0004143812
- Clarendon Press, Oxford, UK.
- N. V. Sidgwick, The Electronic Theory of Valency, Clarendon Press, Oxford, UK., 1927
- (1927) The Electronic Theory of Valency
- Sidgwick, N.V.¹

35
- 0346351954
- R. J. Gillespie R. S. Nyholm Q. Rev., Chem. Soc. 1957 11 339 380
- (1957) Q. Rev., Chem. Soc. , vol.11 , pp. 339-380
- Gillespie, R.J.¹ Nyholm, R.S.²

36
- 37049049505
- L. E. Orgel J. Chem. Soc. 1959 3815 3819
- (1959) J. Chem. Soc. , pp. 3815-3819
- Orgel, L.E.¹

37
- 0000529176
- I. Lefebvre M. Lannoo G. Allan A. Ibanez J. Fourcade J. C. Jumas E. Beaurepaire Phys. Rev. Lett. 1987 59 2471 2474
- (1987) Phys. Rev. Lett. , vol.59 , pp. 2471-2474
- Lefebvre, I.¹ Lannoo, M.² Allan, G.³ Ibanez, A.⁴ Fourcade, J.⁵ Jumas, J.C.⁶ Beaurepaire, E.⁷

38
- 0000337506
- G. W. Watson S. C. Parker J. Phys. Chem. B 1999 103 1258 1262
- (1999) J. Phys. Chem. B , vol.103 , pp. 1258-1262
- Watson, G.W.¹ Parker, S.C.²

39
- 0001368051
- G. W. Watson S. C. Parker G. Kresse Phys. Rev. B: Condens. Matter Mater. Phys. 1999 59 8481 8486
- (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 8481-8486
- Watson, G.W.¹ Parker, S.C.² Kresse, G.³

40
- 0035121273
- G. W. Watson J. Chem. Phys. 2001 114 758 763
- (2001) J. Chem. Phys. , vol.114 , pp. 758-763
- Watson, G.W.¹

41
- 17644373071
- A. Walsh G. W. Watson J. Solid State Chem. 2005 178 1422 1428
- (2005) J. Solid State Chem. , vol.178 , pp. 1422-1428
- Walsh, A.¹ Watson, G.W.²

42
- 27144490017
- A. Walsh G. W. Watson J. Phys. Chem. B 2005 109 18868 18875
- (2005) J. Phys. Chem. B , vol.109 , pp. 18868-18875
- Walsh, A.¹ Watson, G.W.²

43
- 0032755058
- R. Seshadri G. Baldinozzi C. Felser W. Tremel J. Mater. Chem. 1999 9 2463 2466
- (1999) J. Mater. Chem. , vol.9 , pp. 2463-2466
- Seshadri, R.¹ Baldinozzi, G.² Felser, C.³ Tremel, W.⁴

44
- 0035485203
- R. Seshadri Proc.-Indian Acad. Sci., Chem. Sci. 2001 113 487 496
- (2001) Proc. - Indian Acad. Sci., Chem. Sci. , vol.113 , pp. 487-496
- Seshadri, R.¹

45
- 0035195848
- R. Seshadri N. A. Hill Chem. Mater. 2001 13 2892 2899
- (2001) Chem. Mater. , vol.13 , pp. 2892-2899
- Seshadri, R.¹ Hill, N.A.²

46
- 0036221953
- J.-M. Raulot G. Baldinozzi R. Seshadri P. Cortona Solid State Sci. 2002 4 467 474
- (2002) Solid State Sci. , vol.4 , pp. 467-474
- Raulot, J.-M.¹ Baldinozzi, G.² Seshadri, R.³ Cortona, P.⁴

47
- 0037882097
- U. V. Waghmare S. A. Spaldin H. C. Kandpal R. Seshadri Phys. Rev. B: Condens. Matter Mater. Phys. 2003 67 125111
- (2003) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.67 , pp. 125111
- Waghmare, U.V.¹ Spaldin, S.A.² Kandpal, H.C.³ Seshadri, R.⁴

48
- 33644928999
- R. Seshadri Solid State Sci. 2006 8 259 266
- (2006) Solid State Sci. , vol.8 , pp. 259-266
- Seshadri, R.¹

49
- 34347329321
- J. Yang M. Dolg Phys. Chem. Chem. Phys. 2007 9 2094 2102
- (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 2094-2102
- Yang, J.¹ Dolg, M.²

50
- 33744921879
- A. Walsh G. W. Watson D. J. Payne R. G. Edgell J. Guo P.-A. Glans T. Learmonth K. E. Smith Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 235104
- (2006) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.73 , pp. 235104
- Walsh, A.¹ Watson, G.W.² Payne, D.J.³ Edgell, R.G.⁴ Guo, J.⁵ Glans, P.-A.⁶ Learmonth, T.⁷ Smith, K.E.⁸

51
- 33846003158
- D. J. Payne R. G. Egdell D. S. L. Law P. A. Glans T. Learmonth K. E. Smith J. H. Guo A. Walsh G. W. Watson J. Mater. Chem. 2007 17 267 277
- (2007) J. Mater. Chem. , vol.17 , pp. 267-277
- Payne, D.J.¹ Egdell, R.G.² Law, D.S.L.³ Glans, P.A.⁴ Learmonth, T.⁵ Smith, K.E.⁶ Guo, J.H.⁷ Walsh, A.⁸ Watson, G.W.⁹

52
- 34249724136
- M. W. Stoltzfus P. M. Woodward R. Seshadri J.-H. Klepeis B. Bursten Inorg. Chem. 2007 46 3839 3850
- (2007) Inorg. Chem. , vol.46 , pp. 3839-3850
- Stoltzfus, M.W.¹ Woodward, P.M.² Seshadri, R.³ Klepeis, J.-H.⁴ Bursten, B.⁵

53
- 48649083504
- E. E. Rodriguez F. Poineau A. Llobet K. Czerwinski R. Seshadri A. K. Cheetham Inorg. Chem. 2008 47 6281 6288
- (2008) Inorg. Chem. , vol.47 , pp. 6281-6288
- Rodriguez, E.E.¹ Poineau, F.² Llobet, A.³ Czerwinski, K.⁴ Seshadri, R.⁵ Cheetham, A.K.⁶

54
- 70349143144
- Y. Ogo H. Hiramatsu K. Nomura H. Yanagi T. Kamiya M. Kimura M. Hirano H. Hosono Phys. Status Solidi A 2009 206 2187 2191
- (2009) Phys. Status Solidi A , vol.206 , pp. 2187-2191
- Ogo, Y.¹ Hiramatsu, H.² Nomura, K.³ Yanagi, H.⁴ Kamiya, T.⁵ Kimura, M.⁶ Hirano, M.⁷ Hosono, H.⁸

55
- 36849111925
- R. C. Keezer D. L. Bowman J. H. Becker J. Appl. Phys. 1968 39 2062 2066
- (1968) J. Appl. Phys. , vol.39 , pp. 2062-2066
- Keezer, R.C.¹ Bowman, D.L.² Becker, J.H.³

56
- 39149094937
- H. Hiramatsu H. Yanagi T. Kamiya K. Ueda M. Hirano H. Hosono Chem. Mater. 2008 20 326 334
- (2008) Chem. Mater. , vol.20 , pp. 326-334
- Hiramatsu, H.¹ Yanagi, H.² Kamiya, T.³ Ueda, K.⁴ Hirano, M.⁵ Hosono, H.⁶

57
- 79959439586
- D. J. Payne M. D. M. Robinson R. G. Egdell A. Walsh J. McNulty K. E. Smith L. F. J. Piper Appl. Phys. Lett. 2011 98 212110
- (2011) Appl. Phys. Lett. , vol.98 , pp. 212110
- Payne, D.J.¹ Robinson, M.D.M.² Egdell, R.G.³ Walsh, A.⁴ McNulty, J.⁵ Smith, K.E.⁶ Piper, L.F.J.⁷

58
- 84857738934
- S. Sallis L. F. J. Piper J. Francis J. Tate H. Hiramatsu T. Kamiya H. Hosono Phys. Rev. B: Condens. Matter Mater. Phys. 2012 85 085207
- (2012) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.85 , pp. 085207
- Sallis, S.¹ Piper, L.F.J.² Francis, J.³ Tate, J.⁴ Hiramatsu, H.⁵ Kamiya, T.⁶ Hosono, H.⁷

59
- 13944281280
- A. Walsh G. W. Watson Phys. Rev. B: Condens. Matter Mater. Phys. 2004 70 235114
- (2004) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.70 , pp. 235114
- Walsh, A.¹ Watson, G.W.²

60
- 33751531589
- A. Togo F. Oba I. Tanaka K. Tatsumi Phys. Rev. B: Condens. Matter Mater. Phys. 2006 74 195128
- (2006) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.74 , pp. 195128
- Togo, A.¹ Oba, F.² Tanaka, I.³ Tatsumi, K.⁴

61
- 0003838469
- Wiley-VCH Verlag GmbH, Weinheim, Germany
- W. Koch, E. Jan Baerends and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH Verlag GmbH, Weinheim, Germany, 2001
- (2001) A Chemist's Guide to Density Functional Theory
- Koch, W.¹ Jan Baerends, E.² Holthausen, M.C.³

62
- 0001485621
- J. F. Dobson K. McLennan A. Rubio J. Wang T. Gould H. M. Le B. P. Dinte Aust. J. Chem. 2001 54 513 527
- (2001) Aust. J. Chem. , vol.54 , pp. 513-527
- Dobson, J.F.¹ McLennan, K.² Rubio, A.³ Wang, J.⁴ Gould, T.⁵ Le, H.M.⁶ Dinte, B.P.⁷

63
- 0037039459
- Q. Wu W. Yang J. Chem. Phys. 2002 116 515 524
- (2002) J. Chem. Phys. , vol.116 , pp. 515-524
- Wu, Q.¹ Yang, W.²

64
- 53549105509
- D. O. Scanlon A. Walsh B. J. Morgan G. W. Watson J. Phys. Chem. C 2008 112 9903 9911
- (2008) J. Phys. Chem. C , vol.112 , pp. 9903-9911
- Scanlon, D.O.¹ Walsh, A.² Morgan, B.J.³ Watson, G.W.⁴

65
- 77957372638
- E. Londero E. Schröder Phys. Rev. B: Condens. Matter Mater. Phys. 2010 82 054116
- (2010) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.82 , pp. 054116
- Londero, E.¹ Schröder, E.²

66
- 0343931309
- F. Corà A. Patel N. M. Harrison C. Roetti C. R. A. Catlow J. Mater. Chem. 1997 7 959 967
- (1997) J. Mater. Chem. , vol.7 , pp. 959-967
- Corà, F.¹ Patel, A.² Harrison, N.M.³ Roetti, C.⁴ Catlow, C.R.A.⁵

67
- 77949463830
- D. O. Scanlon G. W. Watson D. J. Payne G. R. Atkinson R. G. Egdell D. S. L. Law J. Phys. Chem. C 2010 114 4636 4645
- (2010) J. Phys. Chem. C , vol.114 , pp. 4636-4645
- Scanlon, D.O.¹ Watson, G.W.² Payne, D.J.³ Atkinson, G.R.⁴ Egdell, R.G.⁵ Law, D.S.L.⁶

68
- 33749159059
- N. E. Christensen A. Svane E. L. Peltzer y Blancá Phys. Rev. B: Condens. Matter Mater. Phys. 2005 72 014109
- (2005) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.72 , pp. 014109
- Christensen, N.E.¹ Svane, A.² Peltzer Y Blancá, E.L.³

69
- 33845672299
- L. A. Errico Physica B 2007 389 140 144
- (2007) Physica B , vol.389 , pp. 140-144
- Errico, L.A.¹

70
- 3242718844
- M. Dion H. Ryberg E. Schröder D. C. Langreth B. I. Lundqvist Phys. Rev. Lett. 2004 92 246401
- (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
- Dion, M.¹ Ryberg, H.² Schröder, E.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

71
- 4043164887
- S. Grimme J. Comput. Chem. 2004 25 1463 1473
- (2004) J. Comput. Chem. , vol.25 , pp. 1463-1473
- Grimme, S.¹

72
- 33750559983
- S. Grimme J. Comput. Chem. 2006 27 1787 1799
- (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
- Grimme, S.¹

73
- 77951680464
- S. Grimme J. Antony S. Ehrlich H. Krieg J. Chem. Phys. 2010 132 154104
- (2010) J. Chem. Phys. , vol.132 , pp. 154104
- Grimme, S.¹ Antony, J.² Ehrlich, S.³ Krieg, H.⁴

74
- 38849134735
- Y. Duan Phys. Rev. B: Condens. Matter Mater. Phys. 2008 77 045332
- (2008) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.77 , pp. 045332
- Duan, Y.¹

75
- 84879854083
- K. Govaerts R. Saniz B. Partoens D. Lamoen Phys. Rev. B: Condens. Matter Mater. Phys. 2013 87 235210
- (2013) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.87 , pp. 235210
- Govaerts, K.¹ Saniz, R.² Partoens, B.³ Lamoen, D.⁴

76
- 80053894682
- J. P. Allen D. O. Scanlon S. C. Parker G. W. Watson J. Phys. Chem. C 2011 115 19916 19924
- (2011) J. Phys. Chem. C , vol.115 , pp. 19916-19924
- Allen, J.P.¹ Scanlon, D.O.² Parker, S.C.³ Watson, G.W.⁴

77
- 35949017831
- R. W. Godby M. Schlüter L. J. Sham Phys. Rev. Lett. 1986 56 2415 2418
- (1986) Phys. Rev. Lett. , vol.56 , pp. 2415-2418
- Godby, R.W.¹ Schlüter, M.² Sham, L.J.³

78
- 78751501767
- H. Hosono Y. Ogo H. Yanagi T. Kamiya Electrochem. Solid-State Lett. 2011 14 H13 H16
- (2011) Electrochem. Solid-State Lett. , vol.14
- Hosono, H.¹ Ogo, Y.² Yanagi, H.³ Kamiya, T.⁴

79
- 80051703067
- K. Nomura T. Kamiya H. Hosono Adv. Mater. 2011 23 3431 3434
- (2011) Adv. Mater. , vol.23 , pp. 3431-3434
- Nomura, K.¹ Kamiya, T.² Hosono, H.³

80
- 84880547870
- N. F. Quackenbush J. P. Allen D. O. Scanlon S. Sallis J. A. Hewlett A. S. Nandur B. Chen K. E. Smith C. Weiland D. A. Fischer J. Woicik B. E. White G. W. Watson L. F. J. Piper Chem. Mater. 2013 25 3114 3123
- (2013) Chem. Mater. , vol.25 , pp. 3114-3123
- Quackenbush, N.F.¹ Allen, J.P.² Scanlon, D.O.³ Sallis, S.⁴ Hewlett, J.A.⁵ Nandur, A.S.⁶ Chen, B.⁷ Smith, K.E.⁸ Weiland, C.⁹ Fischer, D.A.¹⁰ Woicik, J.¹¹ White, B.E.¹² Watson, G.W.¹³ Piper, L.F.J.¹⁴

81
- 74149088662
- Q.-J. Liu Z.-T. Liu L.-P. Feng Comput. Mater. Sci. 2010 47 1016 1022
- (2010) Comput. Mater. Sci. , vol.47 , pp. 1016-1022
- Liu, Q.-J.¹ Liu, Z.-T.² Feng, L.-P.³

82
- 80054894790
- J. Zhang Y. Han C. Liu W. Ren Y. Li Q. Wang N. Su Y. Li B. Ma Y. Ma C. Gao J. Phys. Chem. C 2011 115 20710 20715
- (2011) J. Phys. Chem. C , vol.115 , pp. 20710-20715
- Zhang, J.¹ Han, Y.² Liu, C.³ Ren, W.⁴ Li, Y.⁵ Wang, Q.⁶ Su, N.⁷ Li, Y.⁸ Ma, B.⁹ Ma, Y.¹⁰ Gao, C.¹¹

83
- 75749147264
- W. Guo L. Fu Y. Zhang K. Zhang L. Y. Liang Z. M. Liu H. T. Cao X. Q. Pan Appl. Phys. Lett. 2010 96 042113
- (2010) Appl. Phys. Lett. , vol.96 , pp. 042113
- Guo, W.¹ Fu, L.² Zhang, Y.³ Zhang, K.⁴ Liang, L.Y.⁵ Liu, Z.M.⁶ Cao, H.T.⁷ Pan, X.Q.⁸

84
- 84863138258
- L. Y. Liang Z. M. Liu H. T. Cao W. Y. Xu X. L. Sun H. Luo K. Cang J. Phys. D: Appl. Phys. 2012 45 085101
- (2012) J. Phys. D: Appl. Phys. , vol.45 , pp. 085101
- Liang, L.Y.¹ Liu, Z.M.² Cao, H.T.³ Xu, W.Y.⁴ Sun, X.L.⁵ Luo, H.⁶ Cang, K.⁷

85
- 84863300412
- L. Y. Liang H. T. Cao X. B. Chen Z. M. Liu F. Zhuge H. Luo J. Li Y. C. Lu W. Lu Appl. Phys. Lett. 2012 100 263502
- (2012) Appl. Phys. Lett. , vol.100 , pp. 263502
- Liang, L.Y.¹ Cao, H.T.² Chen, X.B.³ Liu, Z.M.⁴ Zhuge, F.⁵ Luo, H.⁶ Li, J.⁷ Lu, Y.C.⁸ Lu, W.⁹

86
- 0017996338
- A. G. Sabnis J. Vac. Sci. Technol. 1978 15 1565 1567
- (1978) J. Vac. Sci. Technol. , vol.15 , pp. 1565-1567
- Sabnis, A.G.¹

87
- 27844602370
- M. Batzill U. Diebold Prog. Surf. Sci. 2005 79 47 154
- (2005) Prog. Surf. Sci. , vol.79 , pp. 47-154
- Batzill, M.¹ Diebold, U.²

88
- 77956052615
- L. Y. Liang Z. M. Liu H. T. Cao Z. Yu Y. Y. Shi A. H. Chen H. Z. Zhang Y. Q. Fang X. L. Sun J. Electrochem. Soc. 2010 157 H598 H602
- (2010) J. Electrochem. Soc. , vol.157
- Liang, L.Y.¹ Liu, Z.M.² Cao, H.T.³ Yu, Z.⁴ Shi, Y.Y.⁵ Chen, A.H.⁶ Zhang, H.Z.⁷ Fang, Y.Q.⁸ Sun, X.L.⁹

89
- 79151476120
- L. Y. Liang Z. M. Liu H. T. Cao X. Q. Pan ACS Appl. Mater. Interfaces 2010 2 1060 1065
- (2010) ACS Appl. Mater. Interfaces , vol.2 , pp. 1060-1065
- Liang, L.Y.¹ Liu, Z.M.² Cao, H.T.³ Pan, X.Q.⁴

90
- 84857536708
- K. Okamura B. Nasr R. A. Brand H. Hahn J. Mater. Chem. 2012 22 4607 4610
- (2012) J. Mater. Chem. , vol.22 , pp. 4607-4610
- Okamura, K.¹ Nasr, B.² Brand, R.A.³ Hahn, H.⁴

91
- 15444364762
- M. S. Moreno R. F. Egerton J. J. Rehr P. A. Midgley Phys. Rev. B: Condens. Matter Mater. Phys. 2005 71 035103
- (2005) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.71 , pp. 035103
- Moreno, M.S.¹ Egerton, R.F.² Rehr, J.J.³ Midgley, P.A.⁴

92
- 77957205326
- F. Oba M. Choi A. Togo A. Seko I. Tanaka J. Phys.: Condens. Matter 2010 22 384211
- (2010) J. Phys.: Condens. Matter , vol.22 , pp. 384211
- Oba, F.¹ Choi, M.² Togo, A.³ Seko, A.⁴ Tanaka, I.⁵

93
- 34250778419
- D. O. Scanlon A. Walsh B. J. Morgan M. Nolan J. Fearon G. W. Watson J. Phys. Chem. C 2007 111 7971 7979
- (2007) J. Phys. Chem. C , vol.111 , pp. 7971-7979
- Scanlon, D.O.¹ Walsh, A.² Morgan, B.J.³ Nolan, M.⁴ Fearon, J.⁵ Watson, G.W.⁶

94
- 69449108364
- D. O. Scanlon B. J. Morgan G. W. Watson A. Walsh Phys. Rev. Lett. 2009 103 096405
- (2009) Phys. Rev. Lett. , vol.103 , pp. 096405
- Scanlon, D.O.¹ Morgan, B.J.² Watson, G.W.³ Walsh, A.⁴

95
- 70349628962
- D. O. Scanlon B. J. Morgan G. W. Watson J. Chem. Phys. 2009 131 124703
- (2009) J. Chem. Phys. , vol.131 , pp. 124703
- Scanlon, D.O.¹ Morgan, B.J.² Watson, G.W.³

96
- 69349094533
- B. J. Morgan D. O. Scanlon G. W. Watson J. Mater. Chem. 2009 19 5175 5178
- (2009) J. Mater. Chem. , vol.19 , pp. 5175-5178
- Morgan, B.J.¹ Scanlon, D.O.² Watson, G.W.³

97
- 77954708193
- B. Morgan G. Watson Phys. Rev. B: Condens. Matter Mater. Phys. 2009 80 233102
- (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.80 , pp. 233102
- Morgan, B.¹ Watson, G.²

98
- 79951929148
- D. O. Scanlon B. J. Morgan G. W. Watson Phys. Chem. Chem. Phys. 2011 13 4279 4284
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 4279-4284
- Scanlon, D.O.¹ Morgan, B.J.² Watson, G.W.³

99
- 79960212425
- F. Oba M. Choi A. Togo I. Tanaka Sci. Technol. Adv. Mater. 2011 12 034302
- (2011) Sci. Technol. Adv. Mater. , vol.12 , pp. 034302
- Oba, F.¹ Choi, M.² Togo, A.³ Tanaka, I.⁴

100
- 80054723773
- A. B. Kehoe D. O. Scanlon G. W. Watson Chem. Mater. 2011 23 4464 4468
- (2011) Chem. Mater. , vol.23 , pp. 4464-4468
- Kehoe, A.B.¹ Scanlon, D.O.² Watson, G.W.³

101
- 84856345297
- P. R. L. Keating D. O. Scanlon B. J. Morgan N. M. Galea G. W. Watson J. Phys. Chem. C 2012 116 2443 2452
- (2012) J. Phys. Chem. C , vol.116 , pp. 2443-2452
- Keating, P.R.L.¹ Scanlon, D.O.² Morgan, B.J.³ Galea, N.M.⁴ Watson, G.W.⁵

102
- 27744460065
- G. Kresse J. Hafner Phys. Rev. B: Condens. Matter Mater. Phys. 1994 49 14251 14271
- (1994) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.49 , pp. 14251-14271
- Kresse, G.¹ Hafner, J.²

103
- 2442537377
- G. Kresse J. Furthmüller Phys. Rev. B: Condens. Matter Mater. Phys. 1996 54 11169 11186
- (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 11169-11186
- Kresse, G.¹ Furthmüller, J.²

104
- 25744460922
- P. E. Blöchl Phys. Rev. B: Condens. Matter Mater. Phys. 1994 50 17953 17979
- (1994) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.50 , pp. 17953-17979
- Blöchl, P.E.¹

105
- 0011236321
- G. Kresse D. Joubert Phys. Rev. B: Condens. Matter Mater. Phys. 1999 59 1758 1775
- (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 1758-1775
- Kresse, G.¹ Joubert, D.²

106
- 0001475454
- C. Adamo V. Barone J. Chem. Phys. 1999 110 6158 6170
- (1999) J. Chem. Phys. , vol.110 , pp. 6158-6170
- Adamo, C.¹ Barone, V.²

107
- 0000284436
- M. Ernzerhof G. E. Scuseria J. Chem. Phys. 1999 110 5029 5036
- (1999) J. Chem. Phys. , vol.110 , pp. 5029-5036
- Ernzerhof, M.¹ Scuseria, G.E.²

108
- 0037799714
- S. Heyd G. E. Scuseria M. Ernzerhof J. Chem. Phys. 2003 118 8207 8215
- (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
- Heyd, S.¹ Scuseria, G.E.² Ernzerhof, M.³

109
- 33845518500
- A. V. Krukau O. A. Vydrov A. F. Izmaylov G. E. Scuseria J. Chem. Phys. 2006 125 224106
- (2006) J. Chem. Phys. , vol.125 , pp. 224106
- Krukau, A.V.¹ Vydrov, O.A.² Izmaylov, A.F.³ Scuseria, G.E.⁴

110
- 4243943295
- J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865 3868
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

111
- 3242884626
- J. Heyd G. E. Scuseria J. Chem. Phys. 2004 121 1187 1192
- (2004) J. Chem. Phys. , vol.121 , pp. 1187-1192
- Heyd, J.¹ Scuseria, G.E.²

112
- 27644519159
- J. Heyd J. E. Peralta G. E. Scuseria R. L. Martin J. Chem. Phys. 2005 123 174101
- (2005) J. Chem. Phys. , vol.123 , pp. 174101
- Heyd, J.¹ Peralta, J.E.² Scuseria, G.E.³ Martin, R.L.⁴

113
- 43049085214
- M. Marsman J. Paier A. Stroppa G. Kresse J. Phys.: Condens. Matter 2008 20 064201
- (2008) J. Phys.: Condens. Matter , vol.20 , pp. 064201
- Marsman, M.¹ Paier, J.² Stroppa, A.³ Kresse, G.⁴

114
- 59349108832
- S. Chen Z. G. Gong A. Walsh S. H. Wei Appl. Phys. Lett. 2009 94 041903
- (2009) Appl. Phys. Lett. , vol.94 , pp. 041903
- Chen, S.¹ Gong, Z.G.² Walsh, A.³ Wei, S.H.⁴

115
- 77955393760
- J. P. Allen D. O. Scanlon G. W. Watson Phys. Rev. B: Condens. Matter Mater. Phys. 2010 81 161103(R)
- (2010) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.81
- Allen, J.P.¹ Scanlon, D.O.² Watson, G.W.³

116
- 65249103336
- J. Paier R. Asahi A. Nagoya G. Kresse Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 115126
- (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.79 , pp. 115126
- Paier, J.¹ Asahi, R.² Nagoya, A.³ Kresse, G.⁴

117
- 72149113051
- D. O. Scanlon G. W. Watson Chem. Mater. 2009 21 5435 5442
- (2009) Chem. Mater. , vol.21 , pp. 5435-5442
- Scanlon, D.O.¹ Watson, G.W.²

118
- 77957688696
- D. O. Scanlon G. W. Watson Appl. Phys. Lett. 2010 97 131904
- (2010) Appl. Phys. Lett. , vol.97 , pp. 131904
- Scanlon, D.O.¹ Watson, G.W.²

119
- 84859581686
- D. J. Temple A. B. Kehoe J. P. Allen G. W. Watson D. O. Scanlon J. Phys. Chem. C 2012 116 7334 7340
- (2012) J. Phys. Chem. C , vol.116 , pp. 7334-7340
- Temple, D.J.¹ Kehoe, A.B.² Allen, J.P.³ Watson, G.W.⁴ Scanlon, D.O.⁵

120
- 65649084193
- A. Stroppa G. Kresse Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 201201(R)
- (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.79
- Stroppa, A.¹ Kresse, G.²

121
- 77956321954
- D. O. Scanlon G. W. Watson J. Phys. Chem. Lett. 2010 1 2582 2585
- (2010) J. Phys. Chem. Lett. , vol.1 , pp. 2582-2585
- Scanlon, D.O.¹ Watson, G.W.²

122
- 33244486971
- I. D. Prodan G. E. Scuseria R. L. Martin Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 045104
- (2006) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.73 , pp. 045104
- Prodan, I.D.¹ Scuseria, G.E.² Martin, R.L.³

123
- 33846454331
- J. L. F. Da Silva M. V. Ganduglia-Pirovano J. Sauer V. Bayer G. Kresse Phys. Rev. B: Condens. Matter Mater. Phys. 2007 75 045121
- (2007) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.75 , pp. 045121
- Da Silva, J.L.F.¹ Ganduglia-Pirovano, M.V.² Sauer, J.³ Bayer, V.⁴ Kresse, G.⁵

124
- 77952386757
- A. Stroppa S. Picozzi Phys. Chem. Chem. Phys. 2010 12 5405 5416
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 5405-5416
- Stroppa, A.¹ Picozzi, S.²

125
- 78651280219
- A. Janotti C. G. Van de Walle Phys. Status Solidi B 2011 248 799 804
- (2011) Phys. Status Solidi B , vol.248 , pp. 799-804
- Janotti, A.¹ Van De Walle, C.G.²

126
- 80051937833
- J. B. Varley H. Peelaers A. Janotti C. G. Van de Walle J. Phys.: Condens. Matter 2011 23 334212
- (2011) J. Phys.: Condens. Matter , vol.23 , pp. 334212
- Varley, J.B.¹ Peelaers, H.² Janotti, A.³ Van De Walle, C.G.⁴

127
- 79960643333
- D. O. Scanlon G. W. Watson Phys. Rev. Lett. 2011 106 186403
- (2011) Phys. Rev. Lett. , vol.106 , pp. 186403
- Scanlon, D.O.¹ Watson, G.W.²

128
- 84857692556
- J. B. Varley A. Janotti C. Franchini C. G. Van de Walle Phys. Rev. B: Condens. Matter Mater. Phys. 2012 85 081109(R)
- (2012) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.85
- Varley, J.B.¹ Janotti, A.² Franchini, C.³ Van De Walle, C.G.⁴

129
- 0001188671
- M. Wilson P. Madden S. A. Peebles P. W. Fowler Mol. Phys. 1996 88 1143 1153
- (1996) Mol. Phys. , vol.88 , pp. 1143-1153
- Wilson, M.¹ Madden, P.² Peebles, S.A.³ Fowler, P.W.⁴

130
- 0034830727
- L. Bernasconi M. Wilson P. A. Madden Comput. Mater. Sci. 2001 22 94 98
- (2001) Comput. Mater. Sci. , vol.22 , pp. 94-98
- Bernasconi, L.¹ Wilson, M.² Madden, P.A.³

131
- 0000198442
- M. S. Moreno R. C. Mercader Phys. Rev. B: Condens. Matter Mater. Phys. 1994 50 9875 9881
- (1994) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.50 , pp. 9875-9881
- Moreno, M.S.¹ Mercader, R.C.²

132
- 0000311055
- F. D. Murnaghan Proc. Natl. Acad. Sci. U. S. A. 1944 30 244 247
- (1944) Proc. Natl. Acad. Sci. U. S. A. , vol.30 , pp. 244-247
- Murnaghan, F.D.¹

133
- 1842816907
- H. J. Monkhorst J. D. Pack Phys. Rev. B: Condens. Matter Mater. Phys. 1976 13 5188 5192
- (1976) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.13 , pp. 5188-5192
- Monkhorst, H.J.¹ Pack, J.D.²

134
- 33144466298
- M. Gajdos K. Hummer G. Kresse J. Furthmüller F. Bechstedt Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 045112
- (2006) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.73 , pp. 045112
- Gajdos, M.¹ Hummer, K.² Kresse, G.³ Furthmüller, J.⁴ Bechstedt, F.⁵

135
- 0034895790
- B. Adolph J. Furthmüller F. Beckstedt Phys. Rev. B: Condens. Matter Mater. Phys. 2001 63 125108
- (2001) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.63 , pp. 125108
- Adolph, B.¹ Furthmüller, J.² Beckstedt, F.³

136
- 57149136224
- L. E. Ramos J. Paier G. Kresse F. Bechstedt Phys. Rev. B: Condens. Matter Mater. Phys. 2008 78 195423
- (2008) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.78 , pp. 195423
- Ramos, L.E.¹ Paier, J.² Kresse, G.³ Bechstedt, F.⁴

137
- 52949098379
- J. Paier M. Marsman G. Kresse Phys. Rev. B: Condens. Matter Mater. Phys. 2008 78 121201
- (2008) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.78 , pp. 121201
- Paier, J.¹ Marsman, M.² Kresse, G.³

138
- 0037060299
- X. Nie S. H. Wei S. B. Zhang Phys. Rev. Lett. 2002 88 066405
- (2002) Phys. Rev. Lett. , vol.88 , pp. 066405
- Nie, X.¹ Wei, S.H.² Zhang, S.B.³

139
- 84864262497
- A. Walsh J. L. F. Da Silva Y. Yan M. M. Al-Jassim S. H. Wei Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 073105
- (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.79 , pp. 073105
- Walsh, A.¹ Da Silva, J.L.F.² Yan, Y.³ Al-Jassim, M.M.⁴ Wei, S.H.⁵

140
- 61949412642
- A. Walsh Y. Yan M. N. Huda M. M. Al-Jassim S. H. Wei Chem. Mater. 2009 21 547 551
- (2009) Chem. Mater. , vol.21 , pp. 547-551
- Walsh, A.¹ Yan, Y.² Huda, M.N.³ Al-Jassim, M.M.⁴ Wei, S.H.⁵

141
- 79551586925
- J. P. Allen M. K. Nilsson D. O. Scanlon G. W. Watson Phys. Rev. B: Condens. Matter Mater. Phys. 2011 83 035207
- (2011) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.83 , pp. 035207
- Allen, J.P.¹ Nilsson, M.K.² Scanlon, D.O.³ Watson, G.W.⁴

142
- 80053614677
- J. P. Allen D. O. Scanlon G. W. Watson Phys. Rev. B: Condens. Matter Mater. Phys. 2011 84 115141
- (2011) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.84 , pp. 115141
- Allen, J.P.¹ Scanlon, D.O.² Watson, G.W.³

143
- 84880539333
- J. P. Allen J. J. Carey A. Walsh D. O. Scanlon G. W. Watson J. Phys. Chem. C 2013 117 14759 14769
- (2013) J. Phys. Chem. C , vol.117 , pp. 14759-14769
- Allen, J.P.¹ Carey, J.J.² Walsh, A.³ Scanlon, D.O.⁴ Watson, G.W.⁵

144
- 82055197100
- K. Momma F. Izumi J. Appl. Crystallogr. 2011 44 1272 1276
- (2011) J. Appl. Crystallogr. , vol.44 , pp. 1272-1276
- Momma, K.¹ Izumi, F.²

145
- 12044249420
- S. B. Zhang J. E. Northrup Phys. Rev. Lett. 1991 67 2339 2342
- (1991) Phys. Rev. Lett. , vol.67 , pp. 2339-2342
- Zhang, S.B.¹ Northrup, J.E.²

146
- 2342456342
- C. G. Van de Walle J. Neugebauer J. Appl. Phys. 2004 95 3851 3879
- (2004) J. Appl. Phys. , vol.95 , pp. 3851-3879
- Van De Walle, C.G.¹ Neugebauer, J.²

147
- 58849141743
- C. Freysoldt J. Neugebauer C. G. Van de Walle Phys. Rev. Lett. 2009 102 016402
- (2009) Phys. Rev. Lett. , vol.102 , pp. 016402
- Freysoldt, C.¹ Neugebauer, J.² Van De Walle, C.G.³

148
- 80053080607
- M. Burbano D. O. Scanlon G. W. Watson J. Am. Chem. Soc. 2011 133 15065 15072
- (2011) J. Am. Chem. Soc. , vol.133 , pp. 15065-15072
- Burbano, M.¹ Scanlon, D.O.² Watson, G.W.³

149
- 0003395607
- John Wiley & Sons, Ltd., Chichester, UK, 2nd edn
- C. J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons, Ltd., Chichester, UK, 2nd edn, 2004
- (2004) Essentials of Computational Chemistry
- Cramer, C.J.¹

150
- 0003532282
- Oxford University Press, Oxford, UK
- C. J. Bradley and A. P. Cracknell, Mathematical Theory of Symmetry in Solids, Oxford University Press, Oxford, UK, 1972
- (1972) Mathematical Theory of Symmetry in Solids
- Bradley, C.J.¹ Cracknell, A.P.²

151
- 4243239373
- J. Tauc A. Menth J. Non-Cryst. Solids 1972 8-10 569 585
- (1972) J. Non-Cryst. Solids , vol.810 , pp. 569-585
- Tauc, J.¹ Menth, A.²

152
- 0006164523
- M. Beaudoin M. Meunier C. J. Arenault Phys. Rev. B: Condens. Matter Mater. Phys. 1993 47 2197 2202
- (1993) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.47 , pp. 2197-2202
- Beaudoin, M.¹ Meunier, M.² Arenault, C.J.³

153
- 0037868291
- G. P. Joshi N. S. Saxena R. Mangal A. Mishra T. P. Sharma Bull. Mater. Sci. 2003 26 387 389
- (2003) Bull. Mater. Sci. , vol.26 , pp. 387-389
- Joshi, G.P.¹ Saxena, N.S.² Mangal, R.³ Mishra, A.⁴ Sharma, T.P.⁵

154
- 61349160546
- N. J. Tharayil R. Raveendran A. V. Vaidyan P. G. Chithra Indian J. Eng. Mater. Sci. 2008 15 489 496
- (2008) Indian J. Eng. Mater. Sci. , vol.15 , pp. 489-496
- Tharayil, N.J.¹ Raveendran, R.² Vaidyan, A.V.³ Chithra, P.G.⁴

155
- 20044394266
- D. Segev S. H. Wei Phys. Rev. B: Condens. Matter Mater. Phys. 2005 71 125129
- (2005) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.71 , pp. 125129
- Segev, D.¹ Wei, S.H.²

156
- 50949132930
- A. Walsh J. L. F. Da Silva S. H. Wei Phys. Rev. B: Condens. Matter Mater. Phys. 2008 78 075211
- (2008) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.78 , pp. 075211
- Walsh, A.¹ Da Silva, J.L.F.² Wei, S.H.³

157
- 0004150423
- John Murray Ltd., London, UK
- J. G. Stark and H. G. Wallace, Chemistry Data Book, John Murray Ltd., London, UK, 1982
- (1982) Chemistry Data Book
- Stark, J.G.¹ Wallace, H.G.²

158
- 49149091965
- A. K. Singh A. Janotti M. Scheffler C. G. Van de Walle Phys. Rev. Lett. 2008 101 055502
- (2008) Phys. Rev. Lett. , vol.101 , pp. 055502
- Singh, A.K.¹ Janotti, A.² Scheffler, M.³ Van De Walle, C.G.⁴

159
- 68949149513
- J. B. Varley A. Janotti A. K. Singh C. G. Van de Walle Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 245206
- (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.79 , pp. 245206
- Varley, J.B.¹ Janotti, A.² Singh, A.K.³ Van De Walle, C.G.⁴

160
- 77956298084
- J. B. Varley A. Janotti C. G. Van de Walle Phys. Rev. B: Condens. Matter Mater. Phys. 2010 81 245216
- (2010) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.81 , pp. 245216
- Varley, J.B.¹ Janotti, A.² Van De Walle, C.G.³

161
- 34447550860
- H. Raebiger S. Lany A. Zunger Phys. Rev. B: Condens. Matter Mater. Phys. 2007 76 045209
- (2007) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.76 , pp. 045209
- Raebiger, H.¹ Lany, S.² Zunger, A.³

162
- 24944455527
- M. W. Finnis A. Y. Lozovoi A. Alavi Annu. Rev. Mater. Res. 2005 35 167 207
- (2005) Annu. Rev. Mater. Res. , vol.35 , pp. 167-207
- Finnis, M.W.¹ Lozovoi, A.Y.² Alavi, A.³

163
- 10644273556
- S. Mahapatra S. A. Shivashankar Chem. Vap. Deposition 2003 9 238 240
- (2003) Chem. Vap. Deposition , vol.9 , pp. 238-240
- Mahapatra, S.¹ Shivashankar, S.A.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.