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Volumn 84, Issue 19, 2011, Pages

Thermodynamic stability of PuO2 surfaces: Influence of electronic correlations

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EID: 82655179076     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.195469     Document Type: Article
Times cited : (31)

References (62)
  • 1
    • 82655180548 scopus 로고    scopus 로고
    • ed., Los Alamos National Laboratory, Los Alamos
    • N. Cooper, ed., Los Alamos Science, Vol. 26 (Los Alamos National Laboratory, Los Alamos, 2000).
    • (2000) Los Alamos Science , vol.26
    • Cooper, N.1
  • 3
    • 34347364652 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.75.195112
    • R. Atta-Fynn and A. K. Ray, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.195112 75, 195112 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 195112
    • Atta-Fynn, R.1    Ray, A.K.2
  • 4
    • 5544277062 scopus 로고    scopus 로고
    • PHYBE3 0921-4526 10.1016/j.physb.2004.06.010
    • M. Huda and A. Ray, Physica B PHYBE3 0921-4526 10.1016/j.physb.2004.06. 010 352, 5 (2004).
    • (2004) Physica B , vol.352 , pp. 5
    • Huda, M.1    Ray, A.2
  • 5
    • 33646478901 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/j.susc.2005.11.051
    • M. Butterfield, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.11.051 600, 1637 (2006).
    • (2006) Surf. Sci. , vol.600 , pp. 1637
    • Butterfield, M.1
  • 6
    • 0031131215 scopus 로고    scopus 로고
    • JALCEU 0925-8388 10.1016/S0925-8388(96)03070-8
    • J. Bloch and M. Mintz, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(96)03070-8 253-254, 529 (1997).
    • (1997) J. Alloys Compd. , vol.253-254 , pp. 529
    • Bloch, J.1    Mintz, M.2
  • 8
    • 0016624064 scopus 로고
    • JNUMAM 0022-3115 10.1016/0022-3115(75)90125-7
    • C. Colmenares and K. Terada, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(75)90125-7 58, 336 (1975).
    • (1975) J. Nucl. Mater. , vol.58 , pp. 336
    • Colmenares, C.1    Terada, K.2
  • 9
    • 4944261215 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.65.085403
    • X. Wu and A. K. Ray, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65. 085403 65, 085403 (2002).
    • (2002) Phys. Rev. B , vol.65 , pp. 085403
    • Wu, X.1    Ray, A.K.2
  • 11
    • 2942744839 scopus 로고    scopus 로고
    • JNUMAM 0022-3115 10.1016/j.jnucmat.2004.04.001
    • J. Farr, R. Schulze, and M. Neu, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2004.04.001 328, 124 (2004).
    • (2004) J. Nucl. Mater. , vol.328 , pp. 124
    • Farr, J.1    Schulze, R.2    Neu, M.3
  • 13
    • 0041429283 scopus 로고    scopus 로고
    • Sensing electrons on the edge
    • DOI 10.1126/science.1088510
    • G. Lander, Science SCIEAS 0036-8075 10.1126/science.1088510 301, 1057 (2003). (Pubitemid 37022298)
    • (2003) Science , vol.301 , Issue.5636 , pp. 1057-1059
    • Lander, G.H.1
  • 15
    • 0041843795 scopus 로고    scopus 로고
    • 2±x
    • DOI 10.1126/science.1086505
    • L. Petit, A. Svane, Z. Szotek, and W. Temmerman, Science SCIEAS 0036-8075 10.1126/science.1086505 301, 498 (2003). (Pubitemid 36900303)
    • (2003) Science , vol.301 , Issue.5632 , pp. 498-501
    • Petit, L.1    Svane, A.2    Szotek, Z.3    Temmerman, W.H.4
  • 17
    • 22844450509 scopus 로고    scopus 로고
    • Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials
    • DOI 10.1063/1.1953427, 014703
    • I. Prodan, G. Scuseria, J. Sordo, K. Kudin, and R. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1953427 123, 014703 (2005). (Pubitemid 41037071)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.1 , pp. 1-5
    • Prodan, I.D.1    Scuseria, G.E.2    Sordo, J.A.3    Kudin, K.N.4    Martin, R.L.5
  • 18
    • 34447120222 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.76.033101
    • I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.033101 76, 033101 (2007).
    • (2007) Phys. Rev. B , vol.76 , pp. 033101
    • Prodan, I.D.1    Scuseria, G.E.2    Martin, R.L.3
  • 19
    • 0001660355 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.84.3670
    • S. Y. Savrasov and G. Kotliar, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.3670 84, 3670 (2000).
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 3670
    • Savrasov, S.Y.1    Kotliar, G.2
  • 22
    • 14544290004 scopus 로고    scopus 로고
    • Coulomb-U and magnetic-moment collapse in δ-Pu
    • DOI 10.1209/epl/i2004-10380-5
    • A. Shick, V. Drchal, and L. Havela, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2004-10380-5 69, 588 (2005). (Pubitemid 40306241)
    • (2005) Europhysics Letters , vol.69 , Issue.4 , pp. 588-594
    • Shick, A.B.1    Drchal, V.2    Havela, L.3
  • 24
    • 40149084660 scopus 로고    scopus 로고
    • First-principles local density approximation+U and generalized gradient approximation+U study of plutonium oxides
    • DOI 10.1063/1.2833553
    • B. Sun, P. Zhang, and X.-G. Zhao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2833553 128, 084705 (2008). (Pubitemid 351328717)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.8 , pp. 084705
    • Sun, B.1    Zhang, P.2    Zhao, X.-G.3
  • 29
    • 0000342836 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.49.14211
    • M. T. Czyzyk and G. A. Sawatzky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.14211 49, 14211 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 14211
    • Czyzyk, M.T.1    Sawatzky, G.A.2
  • 31
    • 0006204053 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.57.6884
    • A. I. Lichtenstein and M. I. Katsnelson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.6884 57, 6884 (1998).
    • (1998) Phys. Rev. B , vol.57 , pp. 6884
    • Lichtenstein, A.I.1    Katsnelson, M.I.2
  • 32
    • 0035848894 scopus 로고    scopus 로고
    • Correlated electrons in δ-plutonium within a dynamical mean-field picture
    • DOI 10.1038/35071035
    • S. Savrasov, G. Kotliar, and E. Abrahams, Nature NATUAS 0028-0836 10.1038/35071035 410, 793 (2001). (Pubitemid 32303772)
    • (2001) Nature , vol.410 , Issue.6830 , pp. 793-795
    • Savrasov, S.Y.1    Kotliar, G.2    Abrahams, E.3
  • 35
    • 0038670235 scopus 로고    scopus 로고
    • Calculated phonon spectra of plutonium at high temperatures
    • DOI 10.1126/science.1083428
    • X. Dai, S. Y. Savrasov, G. Kotliar, A. Migliori, H. Ledbetter, and E. Abrahams, Science SCIEAS 0036-8075 10.1126/science.1083428 300, 953 (2003). (Pubitemid 36548876)
    • (2003) Science , vol.300 , Issue.5621 , pp. 953-955
    • Dai, X.1    Savrasov, S.Y.2    Kotliar, G.3    Migliori, A.4    Ledbetter, H.5    Abrahams, E.6
  • 36
    • 4243749769 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/12/31/201
    • C. Noguera, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/31/201 12, R367 (2000).
    • (2000) J. Phys. Condens. Matter , vol.12 , pp. 367
    • Noguera, C.1
  • 37
  • 38
    • 0037428548 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.90.016102
    • O. Dulub, U. Diebold, and G. Kresse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.016102 90, 016102 (2003).
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 016102
    • Dulub, O.1    Diebold, U.2    Kresse, G.3
  • 39
    • 82655170485 scopus 로고    scopus 로고
    • The present results have been obtained through the use of the abinit code, a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors, see the URL
    • The present results have been obtained through the use of the abinit code, a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors, see the URL [http://www.abinit.org].
  • 40
    • 70449533121 scopus 로고    scopus 로고
    • CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007
    • X. Gonze, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.07. 007 180, 2582 (2009).
    • (2009) Comput. Phys. Commun. , vol.180 , pp. 2582
    • Gonze, X.1
  • 41
    • 40249084164 scopus 로고    scopus 로고
    • Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
    • DOI 10.1016/j.commatsci.2007.07.020, PII S0927025607002108
    • M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2007.07.020 42, 337 (2008). (Pubitemid 351335267)
    • (2008) Computational Materials Science , vol.42 , Issue.2 , pp. 337-351
    • Torrent, M.1    Jollet, F.2    Bottin, F.3    Zerah, G.4    Gonze, X.5
  • 42
    • 82655189299 scopus 로고    scopus 로고
    • programs atompaw
    • N. A. W. Holzwarth, M. Torrent, and F. Jollet, programs atompaw [http://pwpaw.wfu.edu/] and atompaw2abinit [http://www.abinit.org] (2007).
    • (2007)
    • Holzwarth, N.A.W.1    Torrent, M.2    Jollet, F.3
  • 43
    • 1842816907 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.13.5188
    • H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.J.1    Pack, J.D.2
  • 44
    • 40249098642 scopus 로고    scopus 로고
    • Large-scale ab initio calculations based on three levels of parallelization
    • DOI 10.1016/j.commatsci.2007.07.019, PII S0927025607002091
    • F. Bottin, S. Leroux, A. Knyazev, and G. Zérah, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2007.07.019 42, 329 (2008). (Pubitemid 351335266)
    • (2008) Computational Materials Science , vol.42 , Issue.2 , pp. 329-336
    • Bottin, F.1    Leroux, S.2    Knyazev, A.3    Zerah, G.4
  • 45
    • 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
  • 46
    • 41549136449 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.77.155104
    • B. Amadon, F. Jollet, and M. Torrent, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.155104 77, 155104 (2008).
    • (2008) Phys. Rev. B , vol.77 , pp. 155104
    • Amadon, B.1    Jollet, F.2    Torrent, M.3
  • 48
    • 78149255730 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.82.155131
    • H. Nakamura, M. Machida, and M. Kato, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.155131 82, 155131 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 155131
    • Nakamura, H.1    MacHida, M.2    Kato, M.3
  • 49
    • 0037080586 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.65.035406
    • K. Reuter and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.035406 65, 035406 (2001).
    • (2001) Phys. Rev. B , vol.65 , pp. 035406
    • Reuter, K.1    Scheffler, M.2
  • 50
    • 0142188550 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.68.035418
    • F. Bottin, F. Finocchi, and C. Noguera, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.035418 68, 035418 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 035418
    • Bottin, F.1    Finocchi, F.2    Noguera, C.3
  • 51
    • 85039004304 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.68.045407
    • K. Reuter and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.045407 68, 045407 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 045407
    • Reuter, K.1    Scheffler, M.2
  • 53
  • 56
    • 23744515207 scopus 로고    scopus 로고
    • 2 surfaces with hydroxide coverage
    • DOI 10.1016/j.jnucmat.2005.04.008, PII S0022311505001911, Proceedings of the 11th International Symposium on Thermodynamics on Nuclear Materials STNM-11
    • A. Tan, R. Grimes, and S. Owens, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2005.04.008 344, 13 (2005). (Pubitemid 41119828)
    • (2005) Journal of Nuclear Materials , vol.344 , Issue.1-3 , pp. 13-16
    • Tan, A.H.H.1    Grimes, R.W.2    Owens, S.3
  • 57
    • 24144432327 scopus 로고    scopus 로고
    • 2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities
    • DOI 10.1063/1.1949189, 064701
    • Y. Jiang, J. Adams, and M. van Schilgaarde, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1949189 123, 064701 (2005). (Pubitemid 41231997)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.6 , pp. 1-9
    • Jiang, Y.1    Adams, J.B.2    Van Schilfgaarde, M.3
  • 58
    • 0035427352 scopus 로고    scopus 로고
    • 2
    • DOI 10.1016/S0921-4526(00)00763-8, PII S0921452600007638
    • X. Wu and A. Ray, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(00)00763- 8 301, 359 (2001). (Pubitemid 32542276)
    • (2001) Physica B: Condensed Matter , vol.301 , Issue.3-4 , pp. 359-369
    • Wu, X.1    Ray, A.K.2
  • 59
    • 0035127934 scopus 로고    scopus 로고
    • Hybrid density functional cluster study of the bulk and surface electronic structures of plutonium monoxide
    • DOI 10.1016/S0921-4526(00)00527-5
    • X. Wu and A. Ray, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(00)00527- 5 293, 362 (2001). (Pubitemid 32139188)
    • (2001) Physica B: Condensed Matter , vol.293 , Issue.3-4 , pp. 362-375
    • Wu, X.1    Ray, A.K.2
  • 60
    • 0043192761 scopus 로고    scopus 로고
    • A density functional study of plutonium dioxide
    • DOI 10.1007/s100510170309
    • X. Wu and A. Ray, Eur. Phys. J. B EPJBFY 1434-6028 10.1007/s100510170309 19, 345 (2001). (Pubitemid 33626595)
    • (2001) European Physical Journal B , vol.19 , Issue.3 , pp. 345-351
    • Wu, X.1    Ray, A.K.2
  • 61
    • 22844452270 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.454935
    • M. Wulff and G. Lander, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.454935 89, 3295 (1988).
    • (1988) J. Chem. Phys. , vol.89 , pp. 3295
    • Wulff, M.1    Lander, G.2
  • 62
    • 0004790291 scopus 로고
    • JNUMAM 0022-3115 10.1016/0022-3115(64)90120-5
    • C. McNeilly, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(64)90120- 5 11, 53 (1964).
    • (1964) J. Nucl. Mater. , vol.11 , pp. 53
    • McNeilly, C.1


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