-
3
-
-
41949121296
-
Localization and delocalization errors in density functional theory and implications for band-gap prediction
-
DOI 10.1103/PhysRevLett.100.146401
-
P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401 100, 146401 (2008). (Pubitemid 351514277)
-
(2008)
Physical Review Letters
, vol.100
, Issue.14
, pp. 146401
-
-
Mori-Sanchez, P.1
Cohen, A.J.2
Yang, W.3
-
4
-
-
84891576999
-
-
( Wiley-VCH, Weinheim, Germany
-
Advanced Calculations for Defects in Materials: Electronic Structure Methods, edited by A. Alkauskas, P. Deák, J. Neugebauer, A. Pasquarello, and C. G. Van de Walle (Wiley-VCH, Weinheim, Germany, 2011).
-
(2011)
Advanced Calculations for Defects in Materials: Electronic Structure Methods
-
-
Alkauskas, A.1
Deák, P.2
Neugebauer, J.3
Pasquarello, A.4
Van De Walle, C.G.5
-
6
-
-
34547139312
-
Erratum: Hybrid functionals based on a screened Coulomb potential (Journal of Chemical Physics (2003) 118 (8207))
-
DOI 10.1063/1.2204597
-
J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204597 124, 219906 (2006). (Pubitemid 43877849)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.21
, pp. 219906
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
7
-
-
77955379972
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.153203
-
P. Deák, B. Aradi, T. Frauenheim, E. Janzén, and A. Gali, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.153203 81, 153203 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 153203
-
-
Deák, P.1
Aradi, B.2
Frauenheim, T.3
Janzén, E.4
Gali, A.5
-
9
-
-
0004200984
-
-
in edited by S. T. Pantelides (Gordon and Breach, New York
-
G. A. Baraff, in Deep Centers in Semiconductors, edited by, S. T. Pantelides, (Gordon and Breach, New York, 1992).
-
(1992)
Deep Centers in Semiconductors
-
-
Baraff, G.A.1
-
10
-
-
0020186298
-
-
JAPIAU 0021-8979 10.1063/1.331577
-
E. R. Weber, H. Ennen, U. Kaufmann, J. Windscheif, J. Schneider, and T. Wosinski, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.331577 53, 6140 (1982).
-
(1982)
J. Appl. Phys.
, vol.53
, pp. 6140
-
-
Weber, E.R.1
Ennen, H.2
Kaufmann, U.3
Windscheif, J.4
Schneider, J.5
Wosinski, T.6
-
11
-
-
0001660273
-
-
APPLAB 0003-6951 10.1063/1.95983
-
J. Lagowski, D. G. Lin, T.-P. Chen, M. Skowronski, and H. C. Gatos, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.95983 47, 929 (1985).
-
(1985)
Appl. Phys. Lett.
, vol.47
, pp. 929
-
-
Lagowski, J.1
Lin, D.G.2
Chen, T.-P.3
Skowronski, M.4
Gatos, H.C.5
-
14
-
-
0001056859
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.44.420
-
W. E. Spicer, I. Lindau, P. Skeath, C. Y. Su, and P. Chye, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.44.420 44, 420 (1980).
-
(1980)
Phys. Rev. Lett.
, vol.44
, pp. 420
-
-
Spicer, W.E.1
Lindau, I.2
Skeath, P.3
Su, C.Y.4
Chye, P.5
-
15
-
-
0000873829
-
-
JVTBD9 0734-211X 10.1116/1.584244
-
W. E. Spicer, Z. Liliental-Weber, E. Weber, N. Newman, T. Kendelewicz, R. Cao, C. McCants, P. Mahowald, K. Miyano, and I. Lindau, J. Vac. Sci. Technol. B JVTBD9 0734-211X 10.1116/1.584244 6, 1245 (1988).
-
(1988)
J. Vac. Sci. Technol. B
, vol.6
, pp. 1245
-
-
Spicer, W.E.1
Liliental-Weber, Z.2
Weber, E.3
Newman, N.4
Kendelewicz, T.5
Cao, R.6
McCants, C.7
Mahowald, P.8
Miyano, K.9
Lindau, I.10
-
16
-
-
23544459548
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.55.1327
-
G. A. Baraff and M. Schlüter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.1327 55, 1327 (1985).
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 1327
-
-
Baraff, G.A.1
Schlüter, M.2
-
17
-
-
33646652949
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.60.2183
-
J. Dabrowski and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.60.2183 60, 2183 (1988).
-
(1988)
Phys. Rev. Lett.
, vol.60
, pp. 2183
-
-
Dabrowski, J.1
Scheffler, M.2
-
18
-
-
11644269660
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.60.2187
-
D. J. Chadi and K. J. Chang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.60.2187 60, 2187 (1988).
-
(1988)
Phys. Rev. Lett.
, vol.60
, pp. 2187
-
-
Chadi, D.J.1
Chang, K.J.2
-
19
-
-
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 67, 2339 (1991).
-
(1991)
Phys. Rev. Lett.
, vol.67
, pp. 2339
-
-
Zhang, S.B.1
Northrup, J.E.2
-
20
-
-
0037113538
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.66.195302
-
J. T. Schick, C. G. Morgan, and P. Papoulias, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.195302 66, 195302 (2002).
-
(2002)
Phys. Rev. B
, vol.66
, pp. 195302
-
-
Schick, J.T.1
Morgan, C.G.2
Papoulias, P.3
-
24
-
-
0033148229
-
-
CPHCBZ 0010-4655 10.1016/S0010-4655(98)00201-X
-
M. Fuchs and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(98)00201-X 119, 67 (1999).
-
(1999)
Comput. Phys. Commun.
, vol.119
, pp. 67
-
-
Fuchs, M.1
Scheffler, M.2
-
26
-
-
67649133353
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.205114
-
H.-V. Nguyen and S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.205114 79, 205114 (2009).
-
(2009)
Phys. Rev. B
, vol.79
, pp. 205114
-
-
Nguyen, H.-V.1
De Gironcoli, S.2
-
27
-
-
70349568754
-
-
JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
-
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
-
(2009)
J. Phys. Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Dal Corso, A.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
29
-
-
0020193772
-
-
JAPIAU 0021-8979 10.1063/1.331665
-
J. S. Blakemore, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.331665 53, R123 (1982).
-
(1982)
J. Appl. Phys.
, vol.53
, pp. 123
-
-
Blakemore, J.S.1
-
30
-
-
33746803715
-
Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
-
DOI 10.1103/PhysRevB.74.073101
-
J. E. Peralta, J. Heyd, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.073101 74, 073101 (2006). (Pubitemid 44182257)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.7
, pp. 073101
-
-
Peralta, J.E.1
Heyd, J.2
Scuseria, G.E.3
Martin, R.L.4
-
32
-
-
80052445087
-
-
The choice of HSE is not critical, since the other functionals yield essentially the same relaxed defect geometry
-
The choice of HSE is not critical, since the other functionals yield essentially the same relaxed defect geometry.
-
-
-
-
33
-
-
36048990339
-
Effect of improved band-gap description in density functional theory on defect energy levels in α-quartz
-
DOI 10.1016/j.physb.2007.09.048, PII S092145260700806X
-
A. Alkauskas and A. Pasquarello, Physica B PHYBE3 0921-4526 10.1016/j.physb.2007.09.048 401, 670 (2007). (Pubitemid 350102176)
-
(2007)
Physica B: Condensed Matter
, vol.401-402
, pp. 670-673
-
-
Alkauskas, A.1
Pasquarello, A.2
-
34
-
-
22244474611
-
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
-
DOI 10.1063/1.476538, PII S0021960698025197
-
L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476538 109, 42 (1998). (Pubitemid 128678798)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.1
, pp. 42-55
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
35
-
-
0000284436
-
-
JCPSA6 0021-9606 10.1063/1.478401
-
M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5029
-
-
Ernzerhof, M.1
Scuseria, G.E.2
-
36
-
-
33845518500
-
Influence of the exchange screening parameter on the performance of screened hybrid functionals
-
DOI 10.1063/1.2404663
-
A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.22
, pp. 224106
-
-
Krukau, A.V.1
Vydrov, O.A.2
Izmaylov, A.F.3
Scuseria, G.E.4
-
37
-
-
51149124316
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.101.106802
-
A. Alkauskas, P. Broqvist, F. Devynck, and A. Pasquarello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.106802 101, 106802 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 106802
-
-
Alkauskas, A.1
Broqvist, P.2
Devynck, F.3
Pasquarello, A.4
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