SCOPUS 정보 검색 플랫폼

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 8, 2010, Pages

Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions

(4) O'Regan, David D a Hine, Nicholas D M a,b Payne, Mike C a Mostofi, Arash A b

a UNIVERSITY OF CAMBRIDGE (United Kingdom)

b IMPERIAL COLLEGE LONDON (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957584703 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.82.081102 Document Type: Article

Times cited : (50)

References (38)

1
- 33748886713
- 10.1002/anie.199403851
- J. S. Miller and A. J. Epstein, Angew. Chem., Int. Ed. Engl. 33, 385 (1994). 10.1002/anie.199403851
- (1994) Angew. Chem., Int. Ed. Engl. , vol.33 , pp. 385
- Miller, J.S.¹ Epstein, A.J.²

2
- 0035891321
- 10.1038/35104620
- B. C. H. Steele and A. Heinzel, Nature (London) 414, 345 (2001). 10.1038/35104620
- (2001) Nature (London) , vol.414 , pp. 345
- Steele, B.C.H.¹ Heinzel, A.²

3
- 0011509370
- 10.1021/cr9500390
- R. H. Holm, P. Kennepohl, and E. I. Solomon, Chem. Rev. 96, 2239 (1996). 10.1021/cr9500390
- (1996) Chem. Rev. , vol.96 , pp. 2239
- Holm, R.H.¹ Kennepohl, P.² Solomon, E.I.³

4
- 10644250257
- 10.1103/PhysRev.136.B864;
- P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964) 10.1103/PhysRev.136.B864
- (1964) Phys. Rev. , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

5
- 0042113153
- 10.1103/PhysRev.140.A1133
- W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
- (1965) Phys. Rev. , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

6
- 26144461772
- 10.1103/PhysRevB.30.4734;
- K. Terakura, T. Oguchi, A. R. Williams, and J. Kübler, Phys. Rev. B 30, 4734 (1984) 10.1103/PhysRevB.30.4734
- (1984) Phys. Rev. B , vol.30 , pp. 4734
- Terakura, K.¹ Oguchi, T.² Williams, A.R.³ Kübler, J.⁴

7
- 0001486791
- 10.1103/PhysRevB.57.1505
- S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
- (1998) Phys. Rev. B , vol.57 , pp. 1505
- Dudarev, S.L.¹ Botton, G.A.² Savrasov, S.Y.³ Humphreys, C.J.⁴ Sutton, A.P.⁵

8
- 0001132752
- 10.1103/PhysRevLett.49.1691
- J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
- (1982) Phys. Rev. Lett. , vol.49 , pp. 1691
- Perdew, J.P.¹ Parr, R.G.² Levy, M.³ Balduz, J.L.⁴

9
- 15444366598
- 10.1103/PhysRevB.71.035105;
- M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005) 10.1103/PhysRevB.71.035105
- (2005) Phys. Rev. B , vol.71 , pp. 035105
- Cococcioni, M.¹ De Gironcoli, S.²

10
- 33748334301
- 10.1103/PhysRevLett.97.103001
- H. J. Kulik, M. Cococcioni, D. A. Scherlis, and N. Marzari, Phys. Rev. Lett. 97, 103001 (2006). 10.1103/PhysRevLett.97.103001
- (2006) Phys. Rev. Lett. , vol.97 , pp. 103001
- Kulik, H.J.¹ Cococcioni, M.² Scherlis, D.A.³ Marzari, N.⁴

11
- 49449097052
- 10.1126/science.1158722
- A. J. Cohen, P. Mori-Sanchez, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
- (2008) Science , vol.321 , pp. 792
- Cohen, A.J.¹ Mori-Sanchez, P.² Yang, W.³

12
- 0347581921
- 10.1103/PhysRevLett.65.1148
- A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990). 10.1103/PhysRevLett.65.1148
- (1990) Phys. Rev. Lett. , vol.65 , pp. 1148
- Svane, A.¹ Gunnarsson, O.²

13
- 0001437693
- 10.1103/PhysRevB.44.943;
- V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991) 10.1103/PhysRevB.44.943
- (1991) Phys. Rev. B , vol.44 , pp. 943
- Anisimov, V.I.¹ Zaanen, J.² Andersen, O.K.³

14
- 0001075886
- 10.1103/PhysRevB.48.16929
- V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993). 10.1103/PhysRevB.48.16929
- (1993) Phys. Rev. B , vol.48 , pp. 16929
- Anisimov, V.I.¹ Solovyev, I.V.² Korotin, M.A.³ Czyzyk, M.T.⁴ Sawatzky, G.A.⁵

15
- 0000211878
- 10.1098/rspa.1963.0204;
- J. Hubbard, Proc. R. Soc. London, Ser. A 276, 238 (1963) 10.1098/rspa.1963.0204
- (1963) Proc. R. Soc. London, Ser. A , vol.276 , pp. 238
- Hubbard, J.¹

16
- 0000278167
- 10.1098/rspa.1964.0019;
- J. Hubbard, Proc. R. Soc. London, Ser. A 277, 237 (1964) 10.1098/rspa.1964.0019
- (1964) Proc. R. Soc. London, Ser. A , vol.277 , pp. 237
- Hubbard, J.¹

17
- 0000454429
- 10.1098/rspa.1964.0190
- J. Hubbard, Proc. R. Soc. London, Ser. A 281, 401 (1964). 10.1098/rspa.1964.0190
- (1964) Proc. R. Soc. London, Ser. A , vol.281 , pp. 401
- Hubbard, J.¹

18
- 40849104936
- 10.1103/PhysRevB.77.085122
- T. Miyake and F. Aryasetiawan, Phys. Rev. B 77, 085122 (2008). 10.1103/PhysRevB.77.085122
- (2008) Phys. Rev. B , vol.77 , pp. 085122
- Miyake, T.¹ Aryasetiawan, F.²

19
- 41949118958
- 10.1016/j.cpc.2007.11.016
- A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, Comput. Phys. Commun. 178, 685 (2008). 10.1016/j.cpc.2007.11.016
- (2008) Comput. Phys. Commun. , vol.178 , pp. 685
- Mostofi, A.A.¹ Yates, J.R.² Lee, Y.-S.³ Souza, I.⁴ Vanderbilt, D.⁵ Marzari, N.⁶

20
- 0000538260
- 10.1103/PhysRevB.58.1201
- W. E. Pickett, S. C. Erwin, and E. C. Ethridge, Phys. Rev. B 58, 1201 (1998). 10.1103/PhysRevB.58.1201
- (1998) Phys. Rev. B , vol.58 , pp. 1201
- Pickett, W.E.¹ Erwin, S.C.² Ethridge, E.C.³

21
- 33144468170
- 10.1103/PhysRevB.73.045110;
- M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 73, 045110 (2006) 10.1103/PhysRevB.73.045110
- (2006) Phys. Rev. B , vol.73 , pp. 045110
- Han, M.J.¹ Ozaki, T.² Yu, J.³

22
- 0344873254
- 10.1016/S0022-4596(03)00274-3
- K. K. H. Eschrig and I. Chaplygin, J. Solid State Chem. 176, 482 (2003). 10.1016/S0022-4596(03)00274-3
- (2003) J. Solid State Chem. , vol.176 , pp. 482
- Eschrig, K.K.H.¹ Chaplygin, I.²

23
- 77957597782
- Further details to appear in a forthcoming paper.
- Further details to appear in a forthcoming paper.

24
- 29744439677
- 10.1103/PhysRevB.72.237102
- S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci, Phys. Rev. B 72, 237102 (2005). 10.1103/PhysRevB.72.237102
- (2005) Phys. Rev. B , vol.72 , pp. 237102
- Fabris, S.¹ De Gironcoli, S.² Baroni, S.³ Vicario, G.⁴ Balducci, G.⁵

25
- 4243690324
- 10.1103/PhysRevB.56.12847
- N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847
- (1997) Phys. Rev. B , vol.56 , pp. 12847
- Marzari, N.¹ Vanderbilt, D.²

26
- 33749260188
- 10.1103/PhysRevB.74.125120
- F. Lechermann, A. Georges, A. Poteryaev, S. Biermann, M. Posternak, A. Yamasaki, and O. K. Andersen, Phys. Rev. B 74, 125120 (2006). 10.1103/PhysRevB.74.125120
- (2006) Phys. Rev. B , vol.74 , pp. 125120
- Lechermann, F.¹ Georges, A.² Poteryaev, A.³ Biermann, S.⁴ Posternak, M.⁵ Yamasaki, A.⁶ Andersen, O.K.⁷

27
- 0011407476
- 10.1103/RevModPhys.32.335
- R. McWeeny, Rev. Mod. Phys. 32, 335 (1960). 10.1103/RevModPhys.32.335
- (1960) Rev. Mod. Phys. , vol.32 , pp. 335
- McWeeny, R.¹

28
- 4243520566
- 10.1103/PhysRevB.66.035119
- C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, O. Diéguez, and M. C. Payne, Phys. Rev. B 66, 035119 (2002). 10.1103/PhysRevB.66.035119
- (2002) Phys. Rev. B , vol.66 , pp. 035119
- Skylaris, C.-K.¹ Mostofi, A.A.² Haynes, P.D.³ Diéguez, O.⁴ Payne, M.C.⁵

29
- 0344036143
- 10.1063/1.1613633;
- A. A. Mostofi, P. D. Haynes, C.-K. Skylaris, and M. C. Payne, J. Chem. Phys. 119, 8842 (2003) 10.1063/1.1613633
- (2003) J. Chem. Phys. , vol.119 , pp. 8842
- Mostofi, A.A.¹ Haynes, P.D.² Skylaris, C.-K.³ Payne, M.C.⁴

30
- 18344373359
- 10.1088/0305-4470/19/11/013
- D. Baye and P.-H. Heenen, J. Phys. A 19, 2041 (1986). 10.1088/0305-4470/19/11/013
- (1986) J. Phys. A , vol.19 , pp. 2041
- Baye, D.¹ Heenen, P.-H.²

31
- 22944446425
- 10.1063/1.1839852;
- C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, and M. C. Payne, J. Chem. Phys. 122, 084119 (2005) 10.1063/1.1839852
- (2005) J. Chem. Phys. , vol.122 , pp. 084119
- Skylaris, C.-K.¹ Haynes, P.D.² Mostofi, A.A.³ Payne, M.C.⁴

32
- 33646145515
- 10.1016/j.cplett.2006.02.086
- P. D. Haynes, C.-K. Skylaris, A. A. Mostofi, and M. C. Payne, Chem. Phys. Lett. 422, 345 (2006). 10.1016/j.cplett.2006.02.086
- (2006) Chem. Phys. Lett. , vol.422 , pp. 345
- Haynes, P.D.¹ Skylaris, C.-K.² Mostofi, A.A.³ Payne, M.C.⁴

33
- 4243943295
- 10.1103/PhysRevLett.77.3865Pseudopotentials of the form described in
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

34
- 0000824211
- 10.1103/PhysRevB.41.1227
- A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990) 10.1103/PhysRevB.41.1227
- (1990) Phys. Rev. B , vol.41 , pp. 1227
- Rappe, A.M.¹ Rabe, K.M.² Kaxiras, E.³ Joannopoulos, J.D.⁴

35
- 77957569551
- were generated using the OPIUM code
- were generated using the OPIUM code, http://opium.sourceforge.net

36
- 34547372841
- 10.1021/jp070549l
- D. A. Scherlis, M. Cococcioni, P. Sit, and N. Marzari, J. Phys. Chem. B 111, 7384 (2007). 10.1021/jp070549l
- (2007) J. Phys. Chem. B , vol.111 , pp. 7384
- Scherlis, D.A.¹ Cococcioni, M.² Sit, P.³ Marzari, N.⁴

37
- 9344228417
- 10.1063/1.1733573
- E. Clementi and D. L. Raimondi, J. Chem. Phys. 38, 2686 (1963). 10.1063/1.1733573
- (1963) J. Chem. Phys. , vol.38 , pp. 2686
- Clementi, E.¹ Raimondi, D.L.²

38
- 75649122576
- 10.1088/0953-8984/22/5/055602
- V. L. Campo Jr. and M. Cococcioni, J. Phys.: Condens. Matter 22, 055602 (2010). 10.1088/0953-8984/22/5/055602
- (2010) J. Phys.: Condens. Matter , vol.22 , pp. 055602
- Campo, Jr.V.L.¹ Cococcioni, M.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.