-
1
-
-
11544334495
-
3) (0001) surface: Evidence for domains of distinct chemistry
-
3 ) (0001) surface: evidence for domains of distinct chemistry Phys. Rev. Lett. 81 1038-41 (Pubitemid 128628905)
-
(1998)
Physical Review Letters
, vol.81
, Issue.5
, pp. 1038-1041
-
-
Wang, X.-G.1
Weiss, W.2
Shaikhutdinov, Sh.K.3
Ritter, M.4
Petersen, M.5
Wagner, F.6
Schlogl, R.7
Scheffler, M.8
-
3
-
-
0037080586
-
Composition, structure and stability of RuO-2(110) as a function of oxygen pressure
-
10.1103/PhysRevB.65.035406 0163-1829 B 035406
-
Reuter K and Scheffler M 2001 Composition, structure and stability of RuO-2(110) as a function of oxygen pressure Phys. Rev. B 65 035406
-
(2001)
Phys. Rev.
, vol.65
, Issue.3
-
-
Reuter, K.1
Scheffler, M.2
-
4
-
-
33745250803
-
Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions
-
Reuter K, Stampf C and Scheffler M 2005 Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions Handbook of Materials Modeling vol 1 ed S Yip (Berlin: Springer) pp 149-94
-
(2005)
Handbook of Materials Modeling
, vol.1
, pp. 149-194
-
-
Reuter, K.1
Stampf, C.2
Scheffler, M.3
-
5
-
-
18244399822
-
Chalcogen and vacancy pairs in silicon: Electronic structure and stabilities
-
10.4028/www.scientific.net/MSF.10-12.25 1662-9752
-
Weinert C M and Scheffler M 1986 Chalcogen and vacancy pairs in silicon: electronic structure and stabilities Mater. Sci. Forum 10-12 25-30
-
(1986)
Mater. Sci. Forum
, vol.10-12
, pp. 25-30
-
-
Weinert, C.M.1
Scheffler, M.2
-
7
-
-
18244430368
-
Hydrogen as a cause of doping in zinc oxide
-
10.1103/PhysRevLett.85.1012 0031-9007
-
Van de Walle C G 2000 Hydrogen as a cause of doping in zinc oxide Phys. Rev. Lett. 85 1012-5
-
(2000)
Phys. Rev. Lett.
, vol.85
, Issue.5
, pp. 1012-1015
-
-
Van De Walle, C.G.1
-
8
-
-
2342456342
-
First-principles calculations for defects and impurities: Applications to III-nitrides
-
10.1063/1.1682673 0021-8979
-
Van de Walle C G and Neugebauer J 2004 First-principles calculations for defects and impurities: applications to III-nitrides J. Appl. Phys. 95 3851-79
-
(2004)
J. Appl. Phys.
, vol.95
, Issue.8
, pp. 3851-3879
-
-
Van De Walle, C.G.1
Neugebauer, J.2
-
9
-
-
34047152800
-
The chemistry and physics of zinc oxide surfaces
-
DOI 10.1016/j.progsurf.2006.12.002, PII S0079681606000955
-
Wöll C 2007 The chemistry and physics of zinc oxide surfaces Prog. Surf. Sci. 82 55-120 (Pubitemid 46529412)
-
(2007)
Progress in Surface Science
, vol.82
, Issue.2-3
, pp. 55-120
-
-
Woll, C.1
-
10
-
-
80052514400
-
Role of hydrogen on the ZnO()-(11) surface
-
10.1103/PhysRevB.84.075437 1098-0121 B 075437
-
Chamberlin S E, Hirschmugl C J, King S T, Poon H C and Saldin D K 2011 Role of hydrogen on the ZnO()-(11) surface Phys. Rev. B 84 075437
-
(2011)
Phys. Rev.
, vol.84
, Issue.7
-
-
Chamberlin, S.E.1
Hirschmugl, C.J.2
King, S.T.3
Poon, H.C.4
Saldin, D.K.5
-
11
-
-
79961072812
-
Stabilization principles for polar surfaces of ZnO
-
10.1021/nn2017606 1936-0851
-
Lauritsen J V et al 2011 Stabilization principles for polar surfaces of ZnO ACS Nano 5 5987-94
-
(2011)
ACS Nano
, vol.5
, Issue.7
, pp. 5987-5994
-
-
Lauritsen, J.V.1
-
12
-
-
0037428548
-
Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn
-
10.1103/PhysRevLett.90.016102 0031-9007 016102
-
Dulub O, Diebold U and Kresse G 2003 Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn Phys. Rev. Lett. 90 016102
-
(2003)
Phys. Rev. Lett.
, vol.90
, Issue.1
-
-
Dulub, O.1
Diebold, U.2
Kresse, G.3
-
13
-
-
68849130580
-
Temperature stabilized surface reconstructions at polar ZnO(0001)
-
10.1103/PhysRevLett.103.065502 0031-9007 065502
-
Valtiner M, Todorova M, Grundmeier G and Neugebauer J 2009 Temperature stabilized surface reconstructions at polar ZnO(0001) Phys. Rev. Lett. 103 065502
-
(2009)
Phys. Rev. Lett.
, vol.103
, Issue.6
-
-
Valtiner, M.1
Todorova, M.2
Grundmeier, G.3
Neugebauer, J.4
-
14
-
-
84865145607
-
Zinc oxide as a model transparent conducting oxide: A theoretical and experimental study of the impact of hydroxylation, vacancies, interstitials and extrinsic doping on the electronic properties of the polar ZnO (0002) surface
-
10.1021/cm301596x 0897-4756
-
Li H, Schirra L K, Shim J, Cheun H, Kippelen B, Monti O L A and Bredas J L 2012 Zinc oxide as a model transparent conducting oxide: a theoretical and experimental study of the impact of hydroxylation, vacancies, interstitials and extrinsic doping on the electronic properties of the polar ZnO (0002) surface Chem. Mater. 24 3044-55
-
(2012)
Chem. Mater.
, vol.24
, Issue.15
, pp. 3044-3055
-
-
Li, H.1
Schirra, L.K.2
Shim, J.3
Cheun, H.4
Kippelen, B.5
Monti, O.L.A.6
Bredas, J.L.7
-
15
-
-
1542344032
-
First-principles study of the polar o-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen
-
10.1103/PhysRevB.69.045416 1098-0121 B 045416
-
Meyer B 2004 First-principles study of the polar o-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen Phys. Rev. B 69 045416
-
(2004)
Phys. Rev.
, vol.69
, Issue.4
-
-
Meyer, B.1
-
16
-
-
84874527214
-
Stabilization mechanism for the polar ZnO()-O surface
-
10.1103/PhysRevB.87.085313 1098-0121 B 085313
-
Wahl R, Lauritsen J V, Besenbacher F and Kresse G 2013 Stabilization mechanism for the polar ZnO()-O surface Phys. Rev. B 87 085313
-
(2013)
Phys. Rev.
, vol.87
, Issue.8
-
-
Wahl, R.1
Lauritsen, J.V.2
Besenbacher, F.3
Kresse, G.4
-
17
-
-
3743070833
-
Compensating surface defects induced by Si doping of GaAs
-
10.1103/PhysRevLett.67.2697 0031-9007
-
Pashley M D and Haberern K W 1991 Compensating surface defects induced by Si doping of GaAs Phys. Rev. Lett. 67 2697-700
-
(1991)
Phys. Rev. Lett.
, vol.67
, Issue.19
, pp. 2697-2700
-
-
Pashley, M.D.1
Haberern, K.W.2
-
18
-
-
4243943295
-
Generalized gradient approximation made simple
-
10.1103/PhysRevLett.77.3865 0031-9007
-
Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, Issue.18
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
19
-
-
33645608533
-
Momentum-space formalism for the total energy of solids
-
10.1088/0022-3719/12/21/009 0022-3719
-
Ihm J, Zunger A and Cohen M L 1979 Momentum-space formalism for the total energy of solids J. Phys. C: Solid State Phys. 12 4409-22
-
(1979)
J. Phys. C: Solid State Phys.
, vol.12
, Issue.21
, pp. 4409-4422
-
-
Ihm, J.1
Zunger, A.2
Cohen, M.L.3
-
20
-
-
84874510908
-
Finite-size supercell correction for charged defects at surfaces and interfaces
-
10.1103/PhysRevLett.110.095505 0031-9007 095505
-
Komsa H-P and Pasquarello A 2013 Finite-size supercell correction for charged defects at surfaces and interfaces Phys. Rev. Lett. 110 095505
-
(2013)
Phys. Rev. Lett.
, vol.110
, Issue.9
-
-
Komsa, H.-P.1
Pasquarello, A.2
-
21
-
-
0022781636
-
Lattice relaxations at substitutional impurities in semiconductors
-
10.1016/0378-4363(87)90060-X 0378-4363 B+C
-
Scheffler M 1987 Lattice relaxations at substitutional impurities in semiconductors Physica B+C 146 176-86
-
(1987)
Physica
, vol.146
, Issue.1-2
, pp. 176-186
-
-
Scheffler, M.1
-
23
-
-
5244283812
-
Theory of hydrogen diffusion and reactions in crystalline silicon
-
10.1103/PhysRevB.39.10791 0163-1829 B
-
Van de Walle C G, Denteneer P J H, Bar-Yam Y and Pantelides S T 1989 Theory of hydrogen diffusion and reactions in crystalline silicon Phys. Rev. B 39 10791-808
-
(1989)
Phys. Rev.
, vol.39
, Issue.15
, pp. 10791-10808
-
-
Van De Walle, C.G.1
Denteneer, P.J.H.2
Bar-Yam, Y.3
Pantelides, S.T.4
-
24
-
-
12044249420
-
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
-
10.1103/PhysRevLett.67.2339 0031-9007
-
Zhang S B and Northrup J E 1991 Chemical potential dependence of defect formation energies in GaAs: application to Ga self-diffusion Phys. Rev. Lett. 67 2339-42
-
(1991)
Phys. Rev. Lett.
, vol.67
, Issue.17
, pp. 2339-2342
-
-
Zhang, S.B.1
Northrup, J.E.2
-
27
-
-
10644250257
-
Inhomogeneous electron gas
-
10.1103/PhysRev.136.B864 0031-899X
-
Hohenberg P and Kohn W 1964 Inhomogeneous electron gas Phys. Rev. 136 B864
-
(1964)
Phys. Rev.
, vol.136
, Issue.3 B
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
28
-
-
70149102016
-
Ab initio molecular simulations with numeric atom-centered orbitals
-
10.1016/j.cpc.2009.06.022 0010-4655
-
Blum V, Gehrke R, Hanke F, Havu P, Havu V, Ren X, Reuter K and Scheffler M 2009 Ab initio molecular simulations with numeric atom-centered orbitals Comput. Phys. Commun. 180 2175-96
-
(2009)
Comput. Phys. Commun.
, vol.180
, Issue.11
, pp. 2175-2196
-
-
Blum, V.1
Gehrke, R.2
Hanke, F.3
Havu, P.4
Havu, V.5
Ren, X.6
Reuter, K.7
Scheffler, M.8
-
29
-
-
0037799714
-
Hybrid functionals based on a screened coulomb potential
-
10.1063/1.1564060 0021-9606
-
Heyd J, Scuseria G E and Ernzerhof M 2003 Hybrid functionals based on a screened coulomb potential J. Chem. Phys. 118 8207-15
-
(2003)
J. Chem. Phys.
, vol.118
, Issue.18
, pp. 8207-8215
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
30
-
-
45249100389
-
Defect energetics in ZnO: A hybrid hartree-fock density functional study
-
10.1103/PhysRevB.77.245202 1098-0121 B 245202
-
Oba F, Togo A, Tanaka I, Paier J and Kresse G 2008 Defect energetics in ZnO: a hybrid hartree-fock density functional study Phys. Rev. B 77 245202
-
(2008)
Phys. Rev.
, vol.77
, Issue.24
-
-
Oba, F.1
Togo, A.2
Tanaka, I.3
Paier, J.4
Kresse, G.5
-
31
-
-
84863393564
-
New perspective on formation energies and energy levels of point defects in nonmetals
-
10.1103/PhysRevLett.108.066404 0031-9007 066404
-
Ramprasad R, Zhu H, Rinke P and Scheffler M 2012 New perspective on formation energies and energy levels of point defects in nonmetals Phys. Rev. Lett. 108 066404
-
(2012)
Phys. Rev. Lett.
, vol.108
, Issue.6
-
-
Ramprasad, R.1
Zhu, H.2
Rinke, P.3
Scheffler, M.4
-
32
-
-
25144462707
-
A comprehensive review of ZnO materials and devices
-
DOI 10.1063/1.1992666, 041301
-
Özgür Ü, Alivov Ya I, Liu C, Teke A, Reshchikov M A, Dogan S, Avrutin V, Cho S J and Morkoç H 2005 A comprehensive review of ZnO materials and devices J. Appl. Phys. 98 041301-1-103 (Pubitemid 41348664)
-
(2005)
Journal of Applied Physics
, vol.98
, Issue.4
, pp. 1-103
-
-
Ozgur, U.1
Alivov, Ya.I.2
Liu, C.3
Teke, A.4
Reshchikov, M.A.5
Dogan, S.6
Avrutin, V.7
Cho, S.-J.8
Morko, H.9
-
33
-
-
58149147157
-
Highly accurate first-principles benchmark data sets for the parameterization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics
-
10.1021/jp801805p 1089-5639 A
-
Karton A, Tarnopolsky A, Lamere J F, Schatz G C and Martin J M L 2008 Highly accurate first-principles benchmark data sets for the parameterization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics J. Phys. Chem. A 112 12868-86
-
(2008)
J. Phys. Chem.
, vol.112
, Issue.50
, pp. 12868-12886
-
-
Karton, A.1
Tarnopolsky, A.2
Lamere, J.F.3
Schatz, G.C.4
Martin, J.M.L.5
-
34
-
-
57849124586
-
Causes of incorrect carrier-type identification in van der Pauw-Hall measurements
-
10.1063/1.3052930 0003-6951 242108-8
-
Bierwagen O, Ive T, Van de Walle C G and Speck J S 2008 Causes of incorrect carrier-type identification in van der Pauw-Hall measurements Appl. Phys. Lett. 93 242108-8-3
-
(2008)
Appl. Phys. Lett.
, vol.93
, pp. 2421088-3
-
-
Bierwagen, O.1
Ive, T.2
Van De Walle, C.G.3
Speck, J.S.4
-
35
-
-
55449116797
-
Stabilization mechanisms of polar surfaces: ZnO surfaces
-
10.1103/PhysRevB.78.155424 1098-0121 B 155424
-
Du M H, Zhang S B, Northrup J E and Erwin S C 2008 Stabilization mechanisms of polar surfaces: ZnO surfaces Phys. Rev. B 78 155424
-
(2008)
Phys. Rev.
, vol.78
, Issue.15
-
-
Du, M.H.1
Zhang, S.B.2
Northrup, J.E.3
Erwin, S.C.4
|