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Volumn 87, Issue 19, 2013, Pages

First-principles DFT+U modeling of actinide-based alloys: Application to paramagnetic phases of UO2 and (U,Pu) mixed oxides

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EID: 84878562797     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.195139     Document Type: Article
Times cited : (60)

References (60)
  • 1
    • 0001026636 scopus 로고
    • JCFTBS 0300-9238 10.1039/f29878301121
    • H. Matzke, J. Chem. Soc., Faraday Trans. JCFTBS 0300-9238 10.1039/f29878301121 83, 1121 (1987).
    • (1987) J. Chem. Soc., Faraday Trans. , vol.83 , pp. 1121
    • Matzke, H.1
  • 2
    • 0026870548 scopus 로고
    • JNUMAM 0022-3115 10.1016/0022-3115(92)90477-3
    • M. Beauvy, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(92)90477-3 188, 232 (1992).
    • (1992) J. Nucl. Mater. , vol.188 , pp. 232
    • Beauvy, M.1
  • 13
    • 10644250257 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864 (1964).
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 14
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, 1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 15
    • 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
  • 16
  • 19
    • 79960055408 scopus 로고    scopus 로고
    • EPJBFY 1434-6028 10.1140/epjb/e2011-10759-0
    • L. Ma and A. K. Ray, Eur. Phys. J. B EPJBFY 1434-6028 10.1140/epjb/e2011-10759-0 81, 103 (2011).
    • (2011) Eur. Phys. J. B , vol.81 , pp. 103
    • Ma, L.1    Ray, A.K.2
  • 24
    • 0001475454 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.478522
    • C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158
    • Adamo, C.1    Barone, V.2
  • 26
    • 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
  • 28
    • 33749512386 scopus 로고
    • PHYSAG 0031-8914 10.1016/0031-8914(47)90013-X
    • J. Korringa, Physica PHYSAG 0031-8914 10.1016/0031-8914(47)90013-X 13, 392 (1947).
    • (1947) Physica , vol.13 , pp. 392
    • Korringa, J.1
  • 29
    • 36149025490 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.94.1111
    • W. Kohn and N. Rostoker, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.94. 1111 94, 1111 (1954).
    • (1954) Phys. Rev. , vol.94 , pp. 1111
    • Kohn, W.1    Rostoker, N.2
  • 30
    • 36049055284 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.156.809
    • P. Soven, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.156.809 156, 809 (1967).
    • (1967) Phys. Rev. , vol.156 , pp. 809
    • Soven, P.1
  • 31
    • 36049054393 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.156.1017
    • D. W. Taylor, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.156.1017 156, 1017 (1967).
    • (1967) Phys. Rev. , vol.156 , pp. 1017
    • Taylor, D.W.1
  • 32
    • 33751192275 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.19.2626
    • J. Hubbard, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.19.2626 19, 2626 (1979).
    • (1979) Phys. Rev. B , vol.19 , pp. 2626
    • Hubbard, J.1
  • 33
    • 33744672749 scopus 로고
    • JUPSAU 0031-9015 10.1143/JPSJ.49.963
    • H. Hasegawa, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.49.963 49, 963 (1980).
    • (1980) J. Phys. Soc. Jpn. , vol.49 , pp. 963
    • Hasegawa, H.1
  • 38
    • 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
  • 39
    • 25744460922 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 40
    • 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. Zérah, 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
  • 41
    • 0002536127 scopus 로고
    • JUPSAU 0031-9015 10.1143/JPSJ.60.49
    • T. Yamazaki and A. Kotani, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.60.49 60, 49 (1991).
    • (1991) J. Phys. Soc. Jpn. , vol.60 , pp. 49
    • Yamazaki, T.1    Kotani, A.2
  • 43
    • 0036945029 scopus 로고    scopus 로고
    • CCCTD6 0364-5916 10.1016/S0364-5916(02)80006-2
    • A. Van de Walle, M. Asta, and G. Ceder, Calphad CCCTD6 0364-5916 10.1016/S0364-5916(02)80006-2 26, 539 (2002).
    • (2002) Calphad , vol.26 , pp. 539
    • Van De Walle, A.1    Asta, M.2    Ceder, G.3
  • 44
    • 67349125396 scopus 로고    scopus 로고
    • CCCTD6 0364-5916 10.1016/j.calphad.2008.12.005
    • A. Van de Walle, Calphad CCCTD6 0364-5916 10.1016/j.calphad.2008.12.005 33, 266 (2009).
    • (2009) Calphad , vol.33 , pp. 266
    • Van De Walle, A.1
  • 45
    • 0033181503 scopus 로고    scopus 로고
    • ADPHAH 0001-8732 10.1080/000187399243419
    • P. Santini, R. Lémanski, and P. Erdös, Adv. Phys. ADPHAH 0001-8732 10.1080/000187399243419 48, 537 (1999).
    • (1999) Adv. Phys. , vol.48 , pp. 537
    • Santini, P.1    Lémanski, R.2    Erdös, P.3
  • 47
    • 36149027186 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.71.809
    • F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
    • (1947) Phys. Rev. , vol.71 , pp. 809
    • Birch, F.1
  • 49
    • 16444382181 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.18.11
    • O. G. Brandt and C. T. Walker, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.18.11 18, 11 (1967).
    • (1967) Phys. Rev. Lett. , vol.18 , pp. 11
    • Brandt, O.G.1    Walker, C.T.2
  • 51
    • 0017942217 scopus 로고
    • JAPIAU 0021-8979 10.1063/1.324978
    • J. Schoenes, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.324978 49, 1463 (1978).
    • (1978) J. Appl. Phys. , vol.49 , pp. 1463
    • Schoenes, J.1
  • 52
    • 0017005458 scopus 로고
    • JAPIAU 0021-8979 10.1063/1.322438
    • I. J. Fritz, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.322438 47, 4353 (1976).
    • (1976) J. Appl. Phys. , vol.47 , pp. 4353
    • Fritz, I.J.1
  • 58
    • 0005350582 scopus 로고
    • JNUMAM 0022-3115 10.1016/0022-3115(69)90006-3
    • A. Padel and C. De Novion, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(69)90006-3 33, 40 (1969).
    • (1969) J. Nucl. Mater. , vol.33 , pp. 40
    • Padel, A.1    De Novion, C.2


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