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Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 15, 2013, Pages

Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F-center defect in MgO

(3) Ertekin, Elif a Wagner, Lucas K a Grossman, Jeffrey C a

a Massachusetts Institute of Technology Cambridge (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84877030197 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.87.155210 Document Type: Article

Times cited : (73)

References (47)

1
- 4243373450
- PRLTAO 0031-9007 10.1103/PhysRevLett.61.873
- D. J. Chadi and K. J. Chang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.873 61, 873 (1988).
- (1988) Phys. Rev. Lett. , vol.61 , pp. 873
- Chadi, D.J.¹ Chang, K.J.²

2
- 0000451196
- PRBMDO 1098-0121 10.1103/PhysRevB.42.7174
- S. B. Zhang and D. J. Chadi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.42.7174 42, 7174 (1990).
- (1990) Phys. Rev. B , vol.42 , pp. 7174
- Zhang, S.B.¹ Chadi, D.J.²

3
- 5244283812
- PRBMDO 1098-0121 10.1103/PhysRevB.39.10791
- C. G. Van de Walle, P. J. H. Denteneer, Y. Bar-Yam, and S. T. Pantelides, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.39.10791 39, 10791 (1989).
- (1989) Phys. Rev. B , vol.39 , pp. 10791
- Van De Walle, C.G.¹ Denteneer, P.J.H.² Bar-Yam, Y.³ Pantelides, S.T.⁴

4
- 0000152090
- 1098-0121 10.1103/PhysRevB.57.9642
- S. B. Zhang, S.-H. Wei, A. Zunger, and H. Katayama-Yoshida, Phys. Rev. B 1098-0121 10.1103/PhysRevB.57.9642 57, 9642 (1998).
- (1998) Phys. Rev. B , vol.57 , pp. 9642
- Zhang, S.B.¹ Wei, S.-H.² Zunger, A.³ Katayama-Yoshida, H.⁴

5
- 2342456342
- JAPIAU 0021-8979 10.1063/1.1682673
- C. G. Van de Walle and J. Neugebauer, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1682673 95, 3851 (2004).
- (2004) J. Appl. Phys. , vol.95 , pp. 3851
- Van De Walle, C.G.¹ Neugebauer, J.²

6
- 0037104275
- PRBMDO 1098-0121 10.1103/PhysRevB.66.073202
- C. H. Park, S. B. Zhang, and S.-H. Wei, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.073202 66, 073202 (2002).
- (2002) Phys. Rev. B , vol.66 , pp. 073202
- Park, C.H.¹ Zhang, S.B.² Wei, S.-H.³

7
- 57749196971
- PRBMDO 1098-0121 10.1103/PhysRevB.78.235104
- S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78. 235104 78, 235104 (2008).
- (2008) Phys. Rev. B , vol.78 , pp. 235104
- Lany, S.¹ Zunger, A.²

8
- 59149099649
- PRLTAO 0031-9007 10.1103/PhysRevLett.102.026402
- P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.026402 102, 026402 (2009).
- (2009) Phys. Rev. Lett. , vol.102 , pp. 026402
- Rinke, P.¹ Janotti, A.² Scheffler, M.³ Van De Walle, C.G.⁴

9
- 61549124862
- in Springer-Verlag, Berlin
- D. A. Drabold and S. Estreicher, in Topics in Applied Physics (Springer-Verlag, Berlin, 2007), pp. 11-27.
- (2007) Topics in Applied Physics , pp. 11-27
- Drabold, D.A.¹ Estreicher, S.²

10
- 84859530189
- JCPSA6 0021-9606 10.1063/1.3697846
- F. R. Petruzielo, J. Toulouse, and C. J. Umrigar, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3697846 136, 124116 (2012).
- (2012) J. Chem. Phys. , vol.136 , pp. 124116
- Petruzielo, F.R.¹ Toulouse, J.² Umrigar, C.J.³

11
- 0035529353
- RMPHAT 0034-6861 10.1103/RevModPhys.73.33
- W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.33 73, 33 (2001).
- (2001) Rev. Mod. Phys. , vol.73 , pp. 33
- Foulkes, W.M.C.¹ Mitas, L.² Needs, R.J.³ Rajagopal, G.⁴

12
- 84859135580
- PRLTAO 0031-9007 10.1103/PhysRevLett.108.126404
- P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.126404 108, 126404 (2012).
- (2012) Phys. Rev. Lett. , vol.108 , pp. 126404
- Rinke, P.¹ Schleife, A.² Kioupakis, E.³ Janotti, A.⁴ Rödl, C.⁵ Bechstedt, F.⁶ Scheffler, M.⁷ Van De Walle, C.G.⁸

13
- 0037158125
- JCPSA6 0021-9606 10.1063/1.1487829
- J. C. Grossman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1487829 117, 1434 (2001).
- (2001) J. Chem. Phys. , vol.117 , pp. 1434
- Grossman, J.C.¹

14
- 33748995685
- Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
- DOI 10.1103/PhysRevB.74.121102
- E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.121102 74, 121102 (R) (2006). (Pubitemid 44455374)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.74 , Issue.12 , pp. 121102
- Batista, E.R.¹ Heyd, J.² Hennig, R.G.³ Uberuaga, B.P.⁴ Martin, R.L.⁵ Scuseria, G.E.⁶ Umrigar, C.J.⁷ Wilkins, J.W.⁸

15
- 0141571206
- PRLTAO 0031-9007 10.1103/PhysRevLett.91.076403
- R. Q. Hood, P. R. C. Kent, R. J. Needs, and P. R. Briddon, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.076403 91, 076403 (2003).
- (2003) Phys. Rev. Lett. , vol.91 , pp. 076403
- Hood, R.Q.¹ Kent, P.R.C.² Needs, R.J.³ Briddon, P.R.⁴

16
- 78651327440
- PSSBBD 0370-1972 10.1002/pssb.201046149
- W. D. Parker, J. W. Wilkins, and R. G. Hennig, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.201046149 248, 267 (2010).
- (2010) Phys. Status Solidi B , vol.248 , pp. 267
- Parker, W.D.¹ Wilkins, J.W.² Hennig, R.G.³

17
- 28344438315
- Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
- DOI 10.1103/PhysRevB.71.220101, 220101
- D. Alfè and M. J. Gillan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.220101 71, 220101 (R) (2005). (Pubitemid 41717921)
- (2005) Physical Review B - Condensed Matter and Materials Physics , vol.71 , Issue.22 , pp. 1-3
- Alfe, D.¹ Gillan, M.J.²

18
- 84860170709
- PRBMDO 1098-0121 10.1103/PhysRevB.85.134109
- R. Q. Hood, P. R. C. Kent, and F. A. Reboredo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.134109 85, 134109 (2012).
- (2012) Phys. Rev. B , vol.85 , pp. 134109
- Hood, R.Q.¹ Kent, P.R.C.² Reboredo, F.A.³

19
- 4243572347
- PRBMDO 1098-0121 10.1103/PhysRevB.25.2077
- B. T. Jeffries, R. Gonzalez, Y. Chen, and G. P. Summers, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.25.2077 25, 2077 (1982).
- (1982) Phys. Rev. B , vol.25 , pp. 2077
- Jeffries, B.T.¹ Gonzalez, R.² Chen, Y.³ Summers, G.P.⁴

20
- 0000047135
- PRBMDO 1098-0121 10.1103/PhysRevB.39.10309
- G. H. Rosenblatt, M. W. Rowe, G. P. J. Williams, R. T. Williams, and Y. Chen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.39.10309 39, 10309 (1989).
- (1989) Phys. Rev. B , vol.39 , pp. 10309
- Rosenblatt, G.H.¹ Rowe, M.W.² Williams, G.P.J.³ Williams, R.T.⁴ Chen, Y.⁵

21
- 0000587062
- PHRVAO 0031-899X 10.1103/PhysRev.186.865
- Y. Chen, J. L. Kolopus, and W. A. Sibley, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.186.865 186, 865 (1969).
- (1969) Phys. Rev. , vol.186 , pp. 865
- Chen, Y.¹ Kolopus, J.L.² Sibley, W.A.³

22
- 0001587816
- PRBMDO 1098-0121 10.1103/PhysRevB.1.4151
- L. A. Kappers, R. L. Kroes, and E. B. Hensley, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.1.4151 1, 4151 (1970).
- (1970) Phys. Rev. B , vol.1 , pp. 4151
- Kappers, L.A.¹ Kroes, R.L.² Hensley, E.B.³

23
- 36049060883
- PHRVAO 0031-899X 10.1103/PhysRev.179.818
- J. Kemp, J. Cheng, E. Izen, and F. Modine, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.179.818 179, 818 (1969).
- (1969) Phys. Rev. , vol.179 , pp. 818
- Kemp, J.¹ Cheng, J.² Izen, E.³ Modine, F.⁴

24
- 0001275994
- PRBMDO 1098-0121 10.1103/PhysRevB.42.1410
- Y. Chen, V. M. Orera, R. Gonzalez, R. T. Williams, G. P. Williams, G. H. Rosenblatt, and G. J. Pogatshnik, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.42.1410 42, 1410 (1990).
- (1990) Phys. Rev. B , vol.42 , pp. 1410
- Chen, Y.¹ Orera, V.M.² Gonzalez, R.³ Williams, R.T.⁴ Williams, G.P.⁵ Rosenblatt, G.H.⁶ Pogatshnik, G.J.⁷

25
- 10644250257
- PHRVAO 0031-899X 10.1103/PhysRev.136.B864
- P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864 (1964).
- (1964) Phys. Rev. , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

26
- 0042113153
- PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
- W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, 1133 (1965).
- (1965) Phys. Rev. , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

27
- 43049102068
- The SIESTA method; Developments and applicability
- DOI 10.1088/0953-8984/20/6/064208, PII S0953898408643325
- E. Artacho, E. Anglada, O. Diéguez, J. D. Gale, A. García, J. Junquera, R. M. Martin, P. Ordejón, J. M. Pruneda, D. Sánchez-Portal, and J. M. Soler, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/6/064208 20, 064208 (2008). (Pubitemid 351622643)
- (2008) Journal of Physics Condensed Matter , vol.20 , Issue.6 , pp. 064208
- Artacho, E.¹ Anglada, E.² Dieguez, O.³ Gale, J.D.⁴ Garcia, A.⁵ Junquera, J.⁶ Martin, R.M.⁷ Ordejon, P.⁸ Pruneda, J.M.⁹ Sanchez-Portal, D.¹⁰ Soler, J.M.¹¹

28
- 4243943295
- PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

29
- 0037421034
- CHPLBC 0009-2614 10.1016/S0009-2614(02)01698-6
- F. Marinelli and A. Lichanot, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)01698-6 367, 430 (2003).
- (2003) Chem. Phys. Lett. , vol.367 , pp. 430
- Marinelli, F.¹ Lichanot, A.²

30
- 33745318866
- First-principles study of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs
- DOI 10.1103/PhysRevB.73.245212
- A. Schleife, F. Fuchs, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.245212 73, 245212 (2006). (Pubitemid 43938703)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.73 , Issue.24 , pp. 245212
- Schleife, A.¹ Fuchs, F.² Furthmuller, J.³ Bechstedt, F.⁴

31
- 84877062825
- NIST chemistry webbook, online:
- NIST chemistry webbook, online: http://webbook.nist.gov.

32
- 0014530617
- PRLTAO 0031-9007 10.1103/PhysRevLett.22.1428
- R. C. Whited and W. C. Walker, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.22.1428 22, 1428 (1969).
- (1969) Phys. Rev. Lett. , vol.22 , pp. 1428
- Whited, R.C.¹ Walker, W.C.²

33
- 0024786244
- JACSAT 0002-7863 10.1021/ja00208a002
- L. Operti, E. C. Tews, T. J. MacMahon, and B. S. Freiser, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00208a002 111, 9152 (1989).
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 9152
- Operti, L.¹ Tews, E.C.² MacMahon, T.J.³ Freiser, B.S.⁴

34
- 0035859430
- -, and ZnO
- DOI 10.1021/jp010331d
- J. H. Kim, X. Li, L.-S. Wang, H. L. de Clercq, C. A. Fancher, O. C. Thomas, and K. H. Bowen, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp010331d 105, 5709 (2001). (Pubitemid 35369346)
- (2001) Journal of Physical Chemistry A , vol.105 , Issue.23 , pp. 5709-5718
- Kim, J.H.¹ Li, X.² Wang, L.-S.³ De Clercq, H.L.⁴ Fancher, C.A.⁵ Thomas, O.C.⁶ Bowen, K.H.⁷

35
- 84877074124
- J. M. Recio, A. Ayuela, R. Pandey, and A. B. Kunz, Z. Phys. D Supplement 26, 273 (1993).
- (1993) Z. Phys. D Supplement , vol.26 , pp. 273
- Recio, J.M.¹ Ayuela, A.² Pandey, R.³ Kunz, A.B.⁴

36
- 84877055447
- CRC handbook of chemistry and physics, online:
- CRC handbook of chemistry and physics, online: http://www.hbcpnetbase. com/.

37
- 33947318633
- Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, Li H+, and Ne2+
- DOI 10.1063/1.2566637
- A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2566637 126, 104102 (2007). (Pubitemid 46440077)
- (2007) Journal of Chemical Physics , vol.126 , Issue.10 , pp. 104102
- Ruzsinszky, A.¹ Perdew, J.P.² Csonka, G.I.³ Vydrov, O.A.⁴ Scuseria, G.E.⁵

38
- 33845342553
- Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
- DOI 10.1063/1.2387954
- A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2387954 125, 194112 (2006). (Pubitemid 44867325)
- (2006) Journal of Chemical Physics , vol.125 , Issue.19 , pp. 194112
- Ruzsinszky, A.¹ Perdew, J.P.² Csonka, G.I.³ Vydrov, O.A.⁴ Scuseria, G.E.⁵

39
- 33751571076
- Many-electron self-interaction error in approximate density functionals
- DOI 10.1063/1.2403848
- P. Mori-Sánchez, A. J. Cohen, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403848 125, 201102 (2006). (Pubitemid 44847655)
- (2006) Journal of Chemical Physics , vol.125 , Issue.20 , pp. 201102
- Mori-Sanchez, P.¹ Cohen, A.J.² Yang, W.³

40
- 0001132752
- PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
- J. P. Perdew, R. G. Parr, M. Levy, and J. L. J. Balduz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982).
- (1982) Phys. Rev. Lett. , vol.49 , pp. 1691
- Perdew, J.P.¹ Parr, R.G.² Levy, M.³ Balduz, J.L.J.⁴

41
- 0000438332
- A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
- DOI 10.1063/1.476859, PII S0021960698303311
- Y. Zhang and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476859 109, 2604 (1998). (Pubitemid 128678150)
- (1998) Journal of Chemical Physics , vol.109 , Issue.7 , pp. 2604-2608
- Zhang, Y.¹ Yang, W.²

42
- 62049084720
- JCTPAH 0021-9991 10.1016/j.jcp.2009.01.017
- L. K. Wagner, M. Bajdich, and L. Mitas, J. Comput. Phys. JCTPAH 0021-9991 10.1016/j.jcp.2009.01.017 228, 3390 (2009).
- (2009) J. Comput. Phys. , vol.228 , pp. 3390
- Wagner, L.K.¹ Bajdich, M.² Mitas, L.³

43
- 79951586475
- RPPHAG 0034-4885 10.1088/0034-4885/74/2/026502
- J. Kolorenč and L. Mitas, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/74/2/026502 74, 026502 (2011).
- (2011) Rep. Prog. Phys. , vol.74 , pp. 026502
- Kolorenč, J.¹ Mitas, L.²

44
- 55149094770
- PRLTAO 0031-9007 10.1103/PhysRevLett.101.185502
- J. Kolorenč and L. Mitas, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.185502 101, 185502 (2008).
- (2008) Phys. Rev. Lett. , vol.101 , pp. 185502
- Kolorenč, J.¹ Mitas, L.²

45
- 77957678042
- PRBMDO 1098-0121 10.1103/PhysRevB.82.115108
- J. Kolorenč, S. Hu, and L. Mitas, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.115108 82, 115108 (2010).
- (2010) Phys. Rev. B , vol.82 , pp. 115108
- Kolorenč, J.¹ Hu, S.² Mitas, L.³

46
- 12044249420
- PRLTAO 0031-9007 10.1103/PhysRevLett.67.2339
- S. B. Zhang and J. E. Northrup, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.67.2339 64, 2339 (1990).
- (1990) Phys. Rev. Lett. , vol.64 , pp. 2339
- Zhang, S.B.¹ Northrup, J.E.²

47
- 60449097979
- PRBMDO 1098-0121 10.1103/PhysRevB.79.024112
- N. D. M. Hine, K. Frensch, W. M. C. Foulkes, and M. W. Finnis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.024112 79, 024112 (2009).
- (2009) Phys. Rev. B , vol.79 , pp. 024112
- Hine, N.D.M.¹ Frensch, K.² Foulkes, W.M.C.³ Finnis, M.W.⁴

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