-
8
-
-
0037017949
-
-
2 were the same as in a previous publication [ and, ]; prl PRLTAO 0031-9007
-
2 were the same as in a previous publication [ Ç. Kiliç and A. Zunger, Phys. Rev. Lett. 88, 095501 (2002)]; prl PRLTAO 0031-9007
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(2002)
Phys. Rev. Lett.
, vol.88
, pp. 95501
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-
Kiliç, Ç.1
Zunger, A.2
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9
-
-
85006865705
-
-
For CdO and MgO, we used cubic supercells consisting of 64 atoms, formed by eight primitive unitcells of rocksalt structure
-
For CdO and MgO, we used cubic supercells consisting of 64 atoms, formed by eight primitive unitcells of rocksalt structure.
-
-
-
-
10
-
-
20544463457
-
-
1) atoms were modeled using ultrasoft pseudopotentials [, ]. prb PRBMDO 0163-1829
-
1) atoms were modeled using ultrasoft pseudopotentials [ D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)]. prb PRBMDO 0163-1829
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(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
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11
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-
85006879495
-
-
The plane wave basis sets were determined by imposing a kinetic energy cutoff of 396 eV
-
The plane wave basis sets were determined by imposing a kinetic energy cutoff of 396 eV.
-
-
-
-
12
-
-
1842816907
-
-
The Brillouin zone of the supercells was sampled by a 2×2×2 k-point mesh generated according to Monkhorst-Pack scheme [ and, ]. prq PLRBAQ 0556-2805
-
The Brillouin zone of the supercells was sampled by a 2×2×2 k-point mesh generated according to Monkhorst-Pack scheme [ H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976)]. prq PLRBAQ 0556-2805
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(1976)
Phys. Rev. B
, vol.13
, pp. 5188
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
13
-
-
0001671054
-
-
−5) where L is the supercell size [ and, ]. prb PRBMDO 0163-1829
-
−5) where L is the supercell size [ G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995)]. prb PRBMDO 0163-1829
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(1995)
Phys. Rev. B
, vol.51
, pp. 4014
-
-
Makov, G.1
Payne, M.C.2
-
14
-
-
0015735783
-
-
2 (rutile) are 5.2, 1.2, and 1.2, respectively, compared to measured values of 7.8 eV for MgO [, and, ]; ssc SSCOA4 0038-1098
-
2 (rutile) are 5.2, 1.2, and 1.2, respectively, compared to measured values of 7.8 eV for MgO [ R. C. Whited, C. J. Flaten, and W. C. Walker, Solid State Commun. 13, 1903 (1973)]; ssc SSCOA4 0038-1098
-
(1973)
Solid State Commun.
, vol.13
, pp. 1903
-
-
Whited, R.C.1
Flaten, C.J.2
Walker, W.C.3
-
15
-
-
0342961216
-
-
2.4 eV for CdO [, and, ], and mcMCHPDR 0254-0584
-
-2.4 eV for CdO [ T. K. Subramanyama, G. M. Raob, and S. Uthanna, Mater. Chem. Phys. 69, 133 (2001)], and mcp MCHPDR 0254-0584
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(2001)
Mater. Chem. Phys.
, vol.69
, pp. 133
-
-
Subramanyama, T.K.1
Raob, G.M.2
Uthanna, S.3
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17
-
-
0000553258
-
-
The calculated (indirect) band gaof CdO is-0.4 compared to measured value of 0.8 eV [, prq PLRBAQ 0556-2805
-
The calculated (indirect) band gap of CdO is-0.4 compared to measured value of 0.8 eV [ F. P. Koffyberg, Phys. Rev. B 13, 4470 (1976). prq PLRBAQ 0556-2805
-
(1976)
Phys. Rev. B
, vol.13
, pp. 4470
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-
Koffyberg, F.P.1
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19
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0005782320
-
-
Following earlier theoretical work [ and,; jpc JPSOAW 0022-3719
-
Following earlier theoretical work [ P. A. Sterne and J. C. Inkson, J. Phys. C 17, 1497 (1984); jpc JPSOAW 0022-3719
-
(1984)
J. Phys. C
, vol.17
, pp. 1497
-
-
Sterne, P.A.1
Inkson, J.C.2
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21
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85006940978
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1/3(r)+C for valence electrons, where ρ(r) denotes the charge density. We determine the constant λ by adjusting the calculated band gato the experimental value, and C by assuming that the LDA total energy of the ideal solid is unaltered. The formation energies are corrected by adding the shift in CBM to the total energy if the electrons occupying states derived from hydrogen are relaxed to the CBM. An interpolation between VBM and CBM shifts is made for the gastates
-
1/3(r)+C for valence electrons, where ρ(r) denotes the charge density. We determine the constant λ by adjusting the calculated band gap to the experimental value, and C by assuming that the LDA total energy of the ideal solid is unaltered. The formation energies are corrected by adding the shift in CBM to the total energy if the electrons occupying states derived from hydrogen are relaxed to the CBM. An interpolation between VBM and CBM shifts is made for the gap states.
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22
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0035828802
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jcz JCOMEL 0953-8984
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S. F. J. Cox, E. A. Davis, P. J. C. King, J. M. Gil, H. V. Alberto, R. C. Vilao, J. Piroto Duarte, N. A. de Campos, and R. L. Lichti, J. Phys.: Condens. Matter 13, 9001 (2001). jcz JCOMEL 0953-8984
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(2001)
J. Phys.: Condens. Matter
, vol.13
, pp. 9001
-
-
Cox, S.F.J.1
Davis, E.A.2
King, P.J.C.3
Gil, J.M.4
Alberto, H.V.5
Vilao, R.C.6
Piroto Duarte, J.7
De Campos, N.A.8
Lichti, R.L.9
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25
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0022933598
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edited by F. Seitz, D. Turnbull, and H. Ehrenreich (Academic, New York)
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A. Zunger, in Solid State Physics, edited by F. Seitz, D. Turnbull, and H. Ehrenreich (Academic, New York, 1986), Vol. 39, p. 275.
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(1986)
Solid State Physics
, vol.39
, pp. 275
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Zunger, A.1
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29
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0000298050
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edited by J. O'M. Bockris, B. E. Conway, and R. E. White (Plenum, New York)
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W. Schmickler and J. W. Schultze, in Modern Aspects of Electrochemistry, edited by J. O'M. Bockris, B. E. Conway, and R. E. White (Plenum, New York, 1986), No. 17, p. 357.
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(1986)
Modern Aspects of Electrochemistry
, Issue.17
, pp. 357
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Schmickler, W.1
Schultze, J.W.2
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30
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85006838240
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CBM-0.14eV, i.e. below the CBM. We think this difference could arise from the formation of a bound state following the relaxation of electrons released by H donor into the CBM. The binding energy reflects the screened, long-range Coulomb interaction that is absent in our relatively small supercell calculations
-
CBM-0.14eV, i.e. below the CBM. We think this difference could arise from the formation of a bound state following the relaxation of electrons released by H donor into the CBM. The binding energy reflects the screened, long-range Coulomb interaction that is absent in our relatively small supercell calculations.
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31
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0030181975
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ssi SSIOD3 0167-2738
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A. Azens, A. Hjelm, D. Le Bellac, C. G. Granqvist, J. Barczynska, E. Pentjuss, J. Gabrusenoks, and J. M. Wills, Solid State Ionics 86, 943 (1996). ssi SSIOD3 0167-2738
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(1996)
Solid State Ionics
, vol.86
, pp. 943
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Azens, A.1
Hjelm, A.2
Le Bellac, D.3
Granqvist, C.G.4
Barczynska, J.5
Pentjuss, E.6
Gabrusenoks, J.7
Wills, J.M.8
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