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Volumn 88, Issue 21, 2013, Pages

Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3

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EID: 84890706140     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.88.214102     Document Type: Article
Times cited : (5)

References (26)
  • 3
    • 84867015605 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.86.094117
    • T. Yamamoto and T. Mizoguchi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.094117 86, 094117 (2012).
    • (2012) Phys. Rev. B , vol.86 , pp. 094117
    • Yamamoto, T.1    Mizoguchi, T.2
  • 4
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 5
    • 4944232881 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 6
    • 27644519159 scopus 로고    scopus 로고
    • Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
    • DOI 10.1063/1.2085170, 174101
    • J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2085170 123, 174101 (2005). (Pubitemid 41567389)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.17 , pp. 1-8
    • Heyd, J.1    Peralta, J.E.2    Scuseria, G.E.3    Martin, R.L.4
  • 7
    • 84867085899 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.86.155105
    • C. Mitra, C. Lin, J. Robertson, and A. A. Demkov, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.155105 86, 155105 (2012).
    • (2012) Phys. Rev. B , vol.86 , pp. 155105
    • Mitra, C.1    Lin, C.2    Robertson, J.3    Demkov, A.A.4
  • 9
    • 36148999800 scopus 로고    scopus 로고
    • 3
    • DOI 10.1016/j.mee.2007.01.181, PII S0167931707002547, Advanced Gate Stack Technology (ISAGST)
    • K. Xiong, J. Robertson, and S. J. Clark, Microelectron. Eng. MIENEF 0167-9317 10.1016/j.mee.2007.01.181 85, 65 (2008). (Pubitemid 350116996)
    • (2008) Microelectronic Engineering , vol.85 , Issue.1 , pp. 65-69
    • Xiong, K.1    Robertson, J.2    Clark, S.J.3
  • 14
    • 0000154314 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.61.16440
    • K. N. Kudin and G. E. Scuseria, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.61.16440 61, 16440 (2000).
    • (2000) Phys. Rev. B , vol.61 , pp. 16440
    • Kudin, K.N.1    Scuseria, G.E.2
  • 15
    • 26244461462 scopus 로고    scopus 로고
    • Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
    • DOI 10.1039/b508541a
    • F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b508541a 7, 3297 (2005). (Pubitemid 41412231)
    • (2005) Physical Chemistry Chemical Physics , vol.7 , Issue.18 , pp. 3297-3305
    • Weigend, F.1    Ahlrichs, R.2
  • 17
    • 68249106742 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3185673
    • T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3185673 131, 044108 (2009), specifically, the HSEh parametrization of HSE06, called by the gaussian keyword HSEh1PBE, with ω = 0.11.
    • (2009) J. Chem. Phys. , vol.131 , pp. 044108
    • Henderson, T.M.1    Izmaylov, A.F.2    Scalmani, G.3    Scuseria, G.E.4
  • 18
    • 84890590017 scopus 로고    scopus 로고
    • Inorganic Crystallographic Structural Database (ICSD)
    • 3 (P 3 ̄ m 1) 56771.
  • 19
    • 0141917879 scopus 로고    scopus 로고
    • eds., NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899
    • P. J. Linstrom and W. G. Mallard, eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899, http://webbook.nist.gov.
    • NIST Chemistry WebBook
    • Linstrom, P.J.1    Mallard, W.G.2
  • 20
    • 0035919833 scopus 로고    scopus 로고
    • 3(cr)
    • DOI 10.1016/S0040-6031(01)00510-X, PII S004060310100510X
    • E. H. P. Cordfunke and R. J. M. Konings, Thermochim. Acta THACAS 0040-6031 10.1016/S0040-6031(01)00510-X 375, 65 (2001). (Pubitemid 32652174)
    • (2001) Thermochimica Acta , vol.375 , Issue.1-2 , pp. 65-79
    • Cordfunke, E.H.P.1    Konings, R.J.M.2
  • 21
    • 0035925508 scopus 로고    scopus 로고
    • 3 single crystals at low temperatures
    • DOI 10.1088/0022-3727/34/6/302, PII S0022372701191564
    • W. Schnelle, R. Fischer, and E. Gmelin, J. Phys. D: Appl. Phys. JPAPBE 0022-3727 10.1088/0022-3727/34/6/302 34, 846 (2001). (Pubitemid 32296977)
    • (2001) Journal of Physics D: Applied Physics , vol.34 , Issue.6 , pp. 846-851
    • Schnelle, W.1    Fischer, R.2    Gmelin, E.3
  • 22
    • 12044249420 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.67.2339
    • S. B. Zhang and J. 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.2
  • 26
    • 34547139312 scopus 로고    scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.