메뉴 건너뛰기




Volumn 89, Issue 16, 2014, Pages

Electronic structure and excitations in oxygen deficient CeO2-δ from DFT calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84899726893     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.89.165101     Document Type: Article
Times cited : (20)

References (91)
  • 4
    • 0030285940 scopus 로고    scopus 로고
    • CRSEC9 0161-4940 10.1080/01614949608006464
    • A. Trovarelli, Catal. Rev.: Sci. Eng. 38, 439 (1996). CRSEC9 0161-4940 10.1080/01614949608006464
    • (1996) Catal. Rev.: Sci. Eng. , vol.38 , pp. 439
    • Trovarelli, A.1
  • 8
    • 0034673637 scopus 로고    scopus 로고
    • NATUAS 0028-0836 10.1038/35005040
    • S. Park, J. M. Vohs, and R. J. Gorte, Nature (London) 404, 265 (2000). NATUAS 0028-0836 10.1038/35005040
    • (2000) Nature (London) , vol.404 , pp. 265
    • Park, S.1    Vohs, J.M.2    Gorte, R.J.3
  • 13
    • 33745313696 scopus 로고    scopus 로고
    • JACTAW 0002-7820 10.1111/j.1551-2916.2005.00740.x
    • W. Lai and S. M. Haile, J. Am. Ceram. Soc. 88, 2979 (2005). JACTAW 0002-7820 10.1111/j.1551-2916.2005.00740.x
    • (2005) J. Am. Ceram. Soc. , vol.88 , pp. 2979
    • Lai, W.1    Haile, S.M.2
  • 16
    • 7644237552 scopus 로고    scopus 로고
    • CHREAY 0009-2665 10.1021/cr020724o
    • S. Adler, Chem. Rev. (Washington, DC, US) 104, 4791 (2004). CHREAY 0009-2665 10.1021/cr020724o
    • (2004) Chem. Rev. (Washington, DC, US) , vol.104 , pp. 4791
    • Adler, S.1
  • 18
    • 33947387444 scopus 로고    scopus 로고
    • JACSAT 0002-7863 10.1021/ja066834k
    • B. Murugan and A. V. Ramaswamy, J. Am. Chem. Soc. 129, 3062 (2007). JACSAT 0002-7863 10.1021/ja066834k
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 3062
    • Murugan, B.1    Ramaswamy, A.V.2
  • 20
    • 0028494689 scopus 로고
    • SUSCAS 0039-6028 10.1016/0039-6028(94)91225-4
    • T. X. T. Sayle, S. C. Parker, and C. R. A. Catlow, Surf. Sci. 316, 329 (1994). SUSCAS 0039-6028 10.1016/0039-6028(94)91225-4
    • (1994) Surf. Sci. , vol.316 , pp. 329
    • Sayle, T.X.T.1    Parker, S.C.2    Catlow, C.R.A.3
  • 26
    • 84859348784 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.108.135504
    • O. Hellman, N. V. Skorodumova, and S. I. Simak, Phys. Rev. Lett. 108, 135504 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.135504
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 135504
    • Hellman, O.1    Skorodumova, N.V.2    Simak, S.I.3
  • 27
    • 33645508964 scopus 로고    scopus 로고
    • 0360-0564 10.1016/S0360-0564(02)45013-4
    • B. Hammer and J. K. Norskov, Adv. Catal. 45, 71 (2000). 0360-0564 10.1016/S0360-0564(02)45013-4
    • (2000) Adv. Catal. , vol.45 , pp. 71
    • Hammer, B.1    Norskov, J.K.2
  • 30
    • 0001493586 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.55.1288
    • T. Jarlborg, E. G. Moroni, and G. Grimvall, Phys. Rev. B 55, 1288 (1997). PRBMDO 0163-1829 10.1103/PhysRevB.55.1288
    • (1997) Phys. Rev. B , vol.55 , pp. 1288
    • Jarlborg, T.1    Moroni, E.G.2    Grimvall, G.3
  • 35
    • 29144471222 scopus 로고    scopus 로고
    • JPCSAW 0022-3697 10.1016/j.jpcs.2005.09.014
    • B. Barbiellini and A. Bansil, J. Phys. Chem. Solids 66, 2192 (2005). JPCSAW 0022-3697 10.1016/j.jpcs.2005.09.014
    • (2005) J. Phys. Chem. Solids , vol.66 , pp. 2192
    • Barbiellini, B.1    Bansil, A.2
  • 36
    • 15444366598 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.71.035105
    • M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.71.035105
    • (2005) Phys. Rev. B , vol.71 , pp. 035105
    • Cococcioni, M.1    De Gironcoli, S.2
  • 41
    • 80054714622 scopus 로고    scopus 로고
    • CATTEA 0920-5861 10.1016/j.cattod.2011.04.036
    • G. Preda and G. Pacchioni, Catal. Today 177, 31 (2011). CATTEA 0920-5861 10.1016/j.cattod.2011.04.036
    • (2011) Catal. Today , vol.177 , pp. 31
    • Preda, G.1    Pacchioni, G.2
  • 43
    • 84865229109 scopus 로고    scopus 로고
    • JMTSAS 0022-2461 10.1007/s10853-012-6423-1
    • A. Peles, J. Mater. Sci. 47, 7542 (2012). JMTSAS 0022-2461 10.1007/s10853-012-6423-1
    • (2012) J. Mater. Sci. , vol.47 , pp. 7542
    • Peles, A.1
  • 47
    • 84875332705 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.87.125116
    • R. Gillen, S. J. Clark, and J. Robertson, Phys. Rev. B 87, 125116 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.125116
    • (2013) Phys. Rev. B , vol.87 , pp. 125116
    • Gillen, R.1    Clark, S.J.2    Robertson, J.3
  • 52
    • 0011236321 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 53
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.54.11169;
    • G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996) PRBMDO 0163-1829 10.1103/PhysRevB.54.11169;
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 54
    • 35949007146 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.48.13115
    • G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993). PRBMDO 0163-1829 10.1103/PhysRevB.48.13115
    • (1993) Phys. Rev. B , vol.48 , pp. 13115
    • Kresse, G.1    Hafner, J.2
  • 55
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 56
    • 23244461569 scopus 로고
    • CMMSEM 0556-2805 10.1103/PhysRevB.12.3060;
    • O. K. Andersen, Phys. Rev. B 12, 3060 (1975) CMMSEM 0556-2805 10.1103/PhysRevB.12.3060;
    • (1975) Phys. Rev. B , vol.12 , pp. 3060
    • Andersen, O.K.1
  • 58
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.140.A1133;
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965) PHRVAO 0031-899X 10.1103/PhysRev.140.A1133;
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 59
    • 25544474582 scopus 로고
    • 0556-2805 10.1103/PhysRevB.13.4274
    • O. Gunnarsson and B. I. Lundquist, Phys. Rev. B 13, 4274 (1976). 0556-2805 10.1103/PhysRevB.13.4274
    • (1976) Phys. Rev. B , vol.13 , pp. 4274
    • Gunnarsson, O.1    Lundquist, B.I.2
  • 60
    • 54049110993 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.101.157002
    • B. Barbiellini and T. Jarlborg, Phys. Rev. Lett. 101, 157002 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.157002
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 157002
    • Barbiellini, B.1    Jarlborg, T.2
  • 62
    • 0006476163 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.20.4025;
    • A. Bansil, Phys. Rev. B 20, 4025 (1979) PRBMDO 0163-1829 10.1103/PhysRevB.20.4025;
    • (1979) Phys. Rev. B , vol.20 , pp. 4025
    • Bansil, A.1
  • 63
    • 4243990762 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.20.4035;
    • A. Bansil, Phys. Rev. B 20, 4035 (1979) PRBMDO 0163-1829 10.1103/PhysRevB.20.4035;
    • (1979) Phys. Rev. B , vol.20 , pp. 4035
    • Bansil, A.1
  • 64
    • 1542679391 scopus 로고
    • 0556-2805 10.1103/PhysRevB.10.3261
    • L. Schwartz and A. Bansil, Phys. Rev. B 10, 3261 (1974). 0556-2805 10.1103/PhysRevB.10.3261
    • (1974) Phys. Rev. B , vol.10 , pp. 3261
    • Schwartz, L.1    Bansil, A.2
  • 65
    • 0000969001 scopus 로고
    • 0556-2805 10.1103/PhysRevB.11.2109
    • J. Rath and A. J. Freeman, Phys. Rev. B 11, 2109 (1975). 0556-2805 10.1103/PhysRevB.11.2109
    • (1975) Phys. Rev. B , vol.11 , pp. 2109
    • Rath, J.1    Freeman, A.J.2
  • 67
    • 0141914065 scopus 로고
    • JPSOAW 0022-3719 10.1088/0022-3719/12/2/014
    • T. Jarlborg and P. O. Nilsson, J. Phys. C 12, 265 (1979). JPSOAW 0022-3719 10.1088/0022-3719/12/2/014
    • (1979) J. Phys. C , vol.12 , pp. 265
    • Jarlborg, T.1    Nilsson, P.O.2
  • 68
    • 84899756237 scopus 로고
    • in, edited by K. A. Gschneider and L. Eyring (North-Holland, Amsterdam), Vol. 3, Chap. 27.
    • L. Eyring, in Handbook on the Physics and Chemistry of Rare Earths, edited by K. A. Gschneider and L. Eyring (North-Holland, Amsterdam, 1979), Vol. 3, Chap. 27.
    • (1979) Handbook on the Physics and Chemistry of Rare Earths
    • Eyring, L.1
  • 69
    • 0000777027 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.50.13297
    • A. Nakajima, A. Yoshihara, and M. Ishigame, Phys. Rev. B 50, 13297 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.13297
    • (1994) Phys. Rev. B , vol.50 , pp. 13297
    • Nakajima, A.1    Yoshihara, A.2    Ishigame, M.3
  • 73
    • 63249091304 scopus 로고    scopus 로고
    • (R). PRBMDO 1098-0121 10.1103/PhysRevB.79.100403
    • X. Han, J. Lee, and H.-I. Yoo, Phys. Rev. B 79, 100403 (R) (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.100403
    • (2009) Phys. Rev. B , vol.79 , pp. 100403
    • Han, X.1    Lee, J.2    Yoo, H.-I.3
  • 75
    • 0001409937 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.59.15002
    • T. Jarlborg, Phys. Rev. B 59, 15002 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.15002
    • (1999) Phys. Rev. B , vol.59 , pp. 15002
    • Jarlborg, T.1
  • 77
    • 84899756803 scopus 로고    scopus 로고
    • The valence charge is 0.05 electrons larger on the Ce with a small moment compared to the other Ce site.
    • The valence charge is 0.05 electrons larger on the Ce with a small moment compared to the other Ce site.
  • 78
    • 42149148531 scopus 로고
    • JPSOAW 0022-3719 10.1088/0022-3719/19/18/020
    • O. Yagci, J. Phys. C: Solid State Phys. 19, 3487 (1986). JPSOAW 0022-3719 10.1088/0022-3719/19/18/020
    • (1986) J. Phys. C: Solid State Phys. , vol.19 , pp. 3487
    • Yagci, O.1
  • 80
    • 0032120925 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/S0039-6028(98)00257-X
    • D. R. Mullins, P. V. Radulovic, and S. H. Overbury, Surf. Sci. 409, 307 (1998). SUSCAS 0039-6028 10.1016/S0039-6028(98)00257-X
    • (1998) Surf. Sci. , vol.409 , pp. 307
    • Mullins, D.R.1    Radulovic, P.V.2    Overbury, S.H.3
  • 81
    • 33645008378 scopus 로고    scopus 로고
    • We should keep matrix-element effects in mind in comparing theoretical and experimental spectral intensities in various highly resolved spectroscopies. See, e.g., () PRLTAO 0031-9007 10.1103/PhysRevLett.96.107005;
    • We should keep matrix-element effects in mind in comparing theoretical and experimental spectral intensities in various highly resolved spectroscopies. See, e.g., R. S. Markiewicz and A. Bansil, Phys. Rev. Lett. 96, 107005 (2006) PRLTAO 0031-9007 10.1103/PhysRevLett.96.107005;
    • (2006) Phys. Rev. Lett. , vol.96 , pp. 107005
    • Markiewicz, R.S.1    Bansil, A.2
  • 85
    • 84899713679 scopus 로고    scopus 로고
    • This does not mean that we are exciting a fraction of an electron (Equation presented) since each Bloch electron is spread over a macroscopic number of unit cells in the crystal, and its spectral weight on any atom is negligibly small. All results in Table II are based on using (Equation presented) between 0.125 and 0.45.
    • This does not mean that we are exciting a fraction of an electron (Equation presented) since each Bloch electron is spread over a macroscopic number of unit cells in the crystal, and its spectral weight on any atom is negligibly small. All results in Table II are based on using (Equation presented) between 0.125 and 0.45.
  • 86
    • 0000058492 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.18.7165
    • J. F. Janak, Phys. Rev. B 18, 7165 (1978). PRBMDO 0163-1829 10.1103/PhysRevB.18.7165
    • (1978) Phys. Rev. B , vol.18 , pp. 7165
    • Janak, J.F.1
  • 87
    • 0014625919 scopus 로고
    • JPAMA4 0022-3700 10.1088/0022-3700/2/12/313
    • L. Hedin and A. Johansson, J. Phys. B 2, 1336 (1969). JPAMA4 0022-3700 10.1088/0022-3700/2/12/313
    • (1969) J. Phys. B , vol.2 , pp. 1336
    • Hedin, L.1    Johansson, A.2
  • 88
    • 0008605451 scopus 로고
    • JUPSAU 0031-9015 10.1143/JPSJ.51.2619
    • T. Fujikawa, J. Phys. Soc. Jpn. 51, 2619 (1982). JUPSAU 0031-9015 10.1143/JPSJ.51.2619
    • (1982) J. Phys. Soc. Jpn. , vol.51 , pp. 2619
    • Fujikawa, T.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.