메뉴 건너뛰기




Volumn 91, Issue 15, 2015, Pages

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84929104664     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.91.155201     Document Type: Article
Times cited : (166)

References (147)
  • 1
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. A1133
    • Kohn, W.1    Sham, L.J.2
  • 2
    • 3343011193 scopus 로고
    • PRLTAO 0031-9007
    • J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983); PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
    • (1983) Phys. Rev. Lett. , vol.51 , pp. 1884
    • Perdew, J.P.1    Levy, M.2
  • 3
    • 4243209020 scopus 로고
    • PRLTAO 0031-9007
    • L. J. Sham and M. Schlüter, Phys. Rev. Lett. 51, 1888 (1983). PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
    • (1983) Phys. Rev. Lett. , vol.51 , pp. 1888
    • Sham, L.J.1    Schlüter, M.2
  • 5
    • 36149016819 scopus 로고
    • PHRVAO 0031-899X
    • L. Hedin, Phys. Rev. 139, A796 (1965). PHRVAO 0031-899X 10.1103/PhysRev.139.A796
    • (1965) Phys. Rev. , vol.139 , pp. A796
    • Hedin, L.1
  • 8
    • 34250817103 scopus 로고
    • JCPSA6 0021-9606
    • A. D. Becke, J. Chem. Phys. 98, 1372 (1993). JCPSA6 0021-9606 10.1063/1.464304
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 11
    • 0000189651 scopus 로고
    • JCPSA6 0021-9606
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993). JCPSA6 0021-9606 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 15
    • 38049123534 scopus 로고    scopus 로고
    • RMPHAT 0034-6861
    • S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). RMPHAT 0034-6861 10.1103/RevModPhys.80.3
    • (2008) Rev. Mod. Phys. , vol.80 , pp. 3
    • Kümmel, S.1    Kronik, L.2
  • 21
    • 84929098049 scopus 로고    scopus 로고
    • For a detailed derivation, see, for example, Ref. [20].
    • For a detailed derivation, see, for example, Ref. [20].
  • 22
    • 84900477658 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • J. H. Skone, M. Govoni, and G. Galli, Phys. Rev. B 89, 195112 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.89.195112
    • (2014) Phys. Rev. B , vol.89 , pp. 195112
    • Skone, J.H.1    Govoni, M.2    Galli, G.3
  • 24
    • 65149101760 scopus 로고    scopus 로고
    • JCPSA6 0021-9606
    • T. Shimazaki and Y. Asai, J. Chem. Phys. 130, 164702 (2009). JCPSA6 0021-9606 10.1063/1.3119259
    • (2009) J. Chem. Phys. , vol.130 , pp. 164702
    • Shimazaki, T.1    Asai, Y.2
  • 25
    • 77953607007 scopus 로고    scopus 로고
    • JCPSA6 0021-9606
    • T. Shimazaki and Y. Asai, J. Chem. Phys. 132, 224105 (2010). JCPSA6 0021-9606 10.1063/1.3431293
    • (2010) J. Chem. Phys. , vol.132 , pp. 224105
    • Shimazaki, T.1    Asai, Y.2
  • 26
    • 84929098051 scopus 로고    scopus 로고
    • JCPSA6 0021-9606
    • T. Shimazaki and T. Nakajima, J. Chem. Phys. 141, 114109 (2014). JCPSA6 0021-9606 10.1063/1.4895623
    • (2014) J. Chem. Phys. , vol.141 , pp. 114109
    • Shimazaki, T.1    Nakajima, T.2
  • 30
    • 84865985539 scopus 로고    scopus 로고
    • 1932-7447
    • J. C. Conesa, J. Phys. Chem. C 116, 18884 (2012). 1932-7447 10.1021/jp306160c
    • (2012) J. Phys. Chem. C , vol.116 , pp. 18884
    • Conesa, J.C.1
  • 33
    • 84884879617 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • W. Chen and A. Pasquarello, Phys. Rev. B 88, 115104 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.115104
    • (2013) Phys. Rev. B , vol.88 , pp. 115104
    • Chen, W.1    Pasquarello, A.2
  • 35
    • 84931274272 scopus 로고    scopus 로고
    • For a recent review of the current challenges in the theoretical description of materials properties relevant to catalysis and photocatalysis, see,.
    • For a recent review of the current challenges in the theoretical description of materials properties relevant to catalysis and photocatalysis, see G. Pacchioni, Catal. Lett. 145, 80 (2015). 10.1007/s10562-014-1386-2
    • (2015) Catal. Lett. , vol.145 , pp. 80
    • Pacchioni, G.1
  • 36
    • 38149093196 scopus 로고    scopus 로고
    • CHIMAD 0009-4293
    • A. Currao, Chimia 61, 815 (2007). CHIMAD 0009-4293 10.2533/chimia.2007.815
    • (2007) Chimia , vol.61 , pp. 815
    • Currao, A.1
  • 40
    • 33645426115 scopus 로고
    • PRBMDO 0163-1829
    • N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2
  • 45
    • 84929098052 scopus 로고    scopus 로고
    • See Supplemental Material at for the experimental lattice parameters, Brillouin-zone samplings, plane-wave kinetic energy cutoffs, and various cutoffs defined in (Equation presented) calculations; results of geometry optimizations not presented in the main text are also reported.
    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.91.155201 for the experimental lattice parameters, Brillouin-zone samplings, plane-wave kinetic energy cutoffs, and various cutoffs defined in (Equation presented) calculations; results of geometry optimizations not presented in the main text are also reported.
  • 54
    • 27344448074 scopus 로고
    • JCPSA6 0021-9606
    • P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). JCPSA6 0021-9606 10.1063/1.448975
    • (1985) J. Chem. Phys. , vol.82 , pp. 299
    • Hay, P.J.1    Wadt, W.R.2
  • 55
  • 58
    • 79953702284 scopus 로고    scopus 로고
    • 1932-7447
    • Z. Hu and H. Metiu, J. Phys. Chem. C 115, 5841 (2011). 1932-7447 10.1021/jp111350u
    • (2011) J. Phys. Chem. C , vol.115 , pp. 5841
    • Hu, Z.1    Metiu, H.2
  • 60
    • 84929098053 scopus 로고    scopus 로고
    • The following thresholds were used: (Equation presented) for Coulomb overlap tolerance, (Equation presented) for Coulomb penetration tolerance, (Equation presented) for exchange overlap tolerance, (Equation presented) for exchange pseudo-overlap in direct space, (Equation presented) for exchange pseudo-overlap in reciprocal space.
    • The following thresholds were used: (Equation presented) for Coulomb overlap tolerance, (Equation presented) for Coulomb penetration tolerance, (Equation presented) for exchange overlap tolerance, (Equation presented) for exchange pseudo-overlap in direct space, (Equation presented) for exchange pseudo-overlap in reciprocal space.
  • 62
    • 25544479230 scopus 로고
    • PRBMDO 0163-1829
    • M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986). PRBMDO 0163-1829 10.1103/PhysRevB.34.5390
    • (1986) Phys. Rev. B , vol.34 , pp. 5390
    • Hybertsen, M.S.1    Louie, S.G.2
  • 63
    • 34347372420 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75.235102
    • (2007) Phys. Rev. B , vol.75 , pp. 235102
    • Shishkin, M.1    Kresse, G.2
  • 66
    • 84929098054 scopus 로고    scopus 로고
    • See Supplemental Material of Ref. [63].
    • See Supplemental Material of Ref. [63].
  • 67
    • 26144450583 scopus 로고
    • PRBMDO 0163-1829
    • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 68
    • 84929098055 scopus 로고    scopus 로고
    • The crystal14 code was used for HSE06 calculations, as screened-exchange hybrid functionals are not implemented in crystal09.
    • The crystal14 code was used for HSE06 calculations, as screened-exchange hybrid functionals are not implemented in crystal09.
  • 69
    • 0345491105 scopus 로고
    • PRBMDO 0163-1829
    • C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). PRBMDO 0163-1829 10.1103/PhysRevB.37.785
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 70
    • 81555214670 scopus 로고    scopus 로고
    • See Supplemental Material of,. PRLTAO 0031-9007
    • See Supplemental Material of M. Jain, J. R. Chelikowsky, and S. G. Louie, Phys. Rev. Lett. 107, 216806 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.216806
    • (2011) Phys. Rev. Lett. , vol.107 , pp. 216806
    • Jain, M.1    Chelikowsky, J.R.2    Louie, S.G.3
  • 72
    • 84929098056 scopus 로고    scopus 로고
    • http://www.quantum-espresso.org/pseudopotentials/.
  • 73
    • 25144446255 scopus 로고    scopus 로고
    • TCACFW 1432-881X
    • M. Krack, Theor. Chem. Acc. 114, 145 (2005); TCACFW 1432-881X 10.1007/s00214-005-0655-y
    • (2005) Theor. Chem. Acc. , vol.114 , pp. 145
    • Krack, M.1
  • 74
    • 84929098057 scopus 로고    scopus 로고
    • http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/potentials/Goedecker/cpmd/.
  • 79
    • 33846461956 scopus 로고
    • PRLTAO 0031-9007
    • W. Y. Liang and A. D. Yoffe, Phys. Rev. Lett. 20, 59 (1968). PRLTAO 0031-9007 10.1103/PhysRevLett.20.59
    • (1968) Phys. Rev. Lett. , vol.20 , pp. 59
    • Liang, W.Y.1    Yoffe, A.D.2
  • 84
  • 89
    • 77957551459 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • W. Kang and M. S. Hybertsen, Phys. Rev. B 82, 085203 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.085203
    • (2010) Phys. Rev. B , vol.82 , pp. 085203
    • Kang, W.1    Hybertsen, M.S.2
  • 100
    • 33846916776 scopus 로고
    • JCPSA6 0021-9606
    • S. H. Wemple, J. Chem. Phys. 67, 2151 (1977). JCPSA6 0021-9606 10.1063/1.435102
    • (1977) J. Chem. Phys. , vol.67 , pp. 2151
    • Wemple, S.H.1
  • 102
  • 108
    • 80052273576 scopus 로고    scopus 로고
    • CHPLBC 0009-2614
    • R. Wan, H. Zhang, and J. Peng, Chem. Phys. Lett. 513, 17 (2011). CHPLBC 0009-2614 10.1016/j.cplett.2011.07.068
    • (2011) Chem. Phys. Lett. , vol.513 , pp. 17
    • Wan, R.1    Zhang, H.2    Peng, J.3
  • 110
    • 84929098061 scopus 로고    scopus 로고
    • Our computed (Equation presented) gap without explicitly treating semicore (Equation presented) and (Equation presented) electrons is (Equation presented) eV.
    • Our computed (Equation presented) gap without explicitly treating semicore (Equation presented) and (Equation presented) electrons is (Equation presented) eV.
  • 113
    • 84864590839 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • W. Chen and A. Pasquarello, Phys. Rev. B 86, 035134 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.035134
    • (2012) Phys. Rev. B , vol.86 , pp. 035134
    • Chen, W.1    Pasquarello, A.2
  • 114
    • 43949102078 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • L. Thulin and J. Guerra, Phys. Rev. B 77, 195112 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.195112
    • (2008) Phys. Rev. B , vol.77 , pp. 195112
    • Thulin, L.1    Guerra, J.2
  • 119
    • 84877069442 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • Y. Ping, D. Rocca, and G. Galli, Phys. Rev. B 87, 165203 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.165203
    • (2013) Phys. Rev. B , vol.87 , pp. 165203
    • Ping, Y.1    Rocca, D.2    Galli, G.3
  • 120
    • 84897406088 scopus 로고    scopus 로고
    • 1932-7447
    • Y. Ping and G. Galli, J. Phys. Chem. C 118, 6019 (2014). 1932-7447 10.1021/jp410497f
    • (2014) J. Phys. Chem. C , vol.118 , pp. 6019
    • Ping, Y.1    Galli, G.2
  • 124
    • 33845796060 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • J. Uddin and G. E. Scuseria, Phys. Rev. B 74, 245115 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.74.245115
    • (2006) Phys. Rev. B , vol.74 , pp. 245115
    • Uddin, J.1    Scuseria, G.E.2
  • 128
    • 80053599175 scopus 로고    scopus 로고
    • 1932-7447
    • J. C. Conesa, J. Phys. Chem. C 114, 22718 (2010). 1932-7447 10.1021/jp109105g
    • (2010) J. Phys. Chem. C , vol.114 , pp. 22718
    • Conesa, J.C.1
  • 135
    • 84901765245 scopus 로고    scopus 로고
    • 1932-7447
    • T. Zhu and S.-P. Gao, J. Phys. Chem. C 118, 11385 (2014). 1932-7447 10.1021/jp412462m
    • (2014) J. Phys. Chem. C , vol.118 , pp. 11385
    • Zhu, T.1    Gao, S.-P.2
  • 140
    • 0344954320 scopus 로고
    • S. C. Abrahams, Phys. Rev. 130, 2230 (1963). 10.1103/PhysRev.130.2230
    • (1963) Phys. Rev. , vol.130 , pp. 2230
    • Abrahams, S.C.1
  • 142
    • 84859258152 scopus 로고    scopus 로고
    • PRBMDO 1098-0121
    • F. Iori, M. Gatti, and A. Rubio, Phys. Rev. B 85, 115129 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.115129
    • (2012) Phys. Rev. B , vol.85 , pp. 115129
    • Iori, F.1    Gatti, M.2    Rubio, A.3
  • 145
    • 84929098063 scopus 로고    scopus 로고
    • Ground-state total energy calculations on molecules were carried out at the PBE0 level, using optimized basis sets for molecular calculations as described in Sec. IID, aiming at accurately reproducing experimental atomization energies. In fact, using an oxygen basis set optimized for crystal calculations resulted in poor agreement with experiment in terms of atomization energies of (Equation presented) and (Equation presented).
    • Ground-state total energy calculations on molecules were carried out at the PBE0 level, using optimized basis sets for molecular calculations as described in Sec. IID, aiming at accurately reproducing experimental atomization energies. In fact, using an oxygen basis set optimized for crystal calculations resulted in poor agreement with experiment in terms of atomization energies of (Equation presented) and (Equation presented).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.