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Volumn 81, Issue 6, 2010, Pages

Lattice dynamics and structural stability of ordered Fe3 Ni, Fe3 Pd and Fe3 Pt alloys using density functional theory

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EID: 77954829019     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.064109     Document Type: Article
Times cited : (43)

References (104)
  • 2
    • 0043169870 scopus 로고
    • in edited by K. H. J. Buschow and E. P. Wohlfahrt (Elsevier, Amsterdam, 10.1016/S1574-9304(05)80063-X
    • E. F. Wassermann, in Ferromagnetic Materials, edited by, K. H. J. Buschow, and, E. P. Wohlfahrt, (Elsevier, Amsterdam, 1990), Vol. 5, Chap., p. 237. 10.1016/S1574-9304(05)80063-X
    • (1990) Ferromagnetic Materials , vol.5 , pp. 237
    • Wassermann, E.F.1
  • 3
    • 0000348278 scopus 로고
    • in P. Haasen, and E. J. Kramer (VCH, Weinheim
    • M. Shiga, in Materials Science and Technology, edited by R. W. Cahn,, P. Haasen,, and, E. J. Kramer, (VCH, Weinheim, 1994), Vol. 3B, Chap., p. 159.
    • (1994) Materials Science and Technology , vol.3 , pp. 159
    • Shiga, M.1
  • 4
    • 84886376056 scopus 로고    scopus 로고
    • in Springer Series in Materials Science Vol. edited by A. Planes, L. Manõsa, and 10.1007/3-540-31631-0-10 Springer, Berlin, A. Saxena
    • E. F. Wassermann and M. Acet, in Magnetism and Structure in Functional Materials, Springer Series in Materials Science Vol. 79, edited by, A. Planes,,, L. Manõsa,, and, A. Saxena, (Springer, Berlin, 2005), p. 177. 10.1007/3-540-31631-0-10
    • (2005) Magnetism and Structure in Functional Materials , vol.79 , pp. 177
    • Wassermann, E.F.1    Acet, M.2
  • 7
    • 0040081667 scopus 로고    scopus 로고
    • 10.1080/01418619808214252
    • R. D. James and M. Wuttig, Philos. Mag. A 77, 1273 (1998). 10.1080/01418619808214252
    • (1998) Philos. Mag. A , vol.77 , pp. 1273
    • James, R.D.1    Wuttig, M.2
  • 9
    • 0036431128 scopus 로고    scopus 로고
    • 10.4028/www.scientific.net/MSF.394-395.531
    • T. Kakeshita and T. Fukuda, Mater. Sci. Forum 394-395, 531 (2002). 10.4028/www.scientific.net/MSF.394-395.531
    • (2002) Mater. Sci. Forum , vol.394-395 , pp. 531
    • Kakeshita, T.1    Fukuda, T.2
  • 20
  • 29
    • 0033076043 scopus 로고    scopus 로고
    • 10.1002/(SICI)1521-3951(199902)211:2<621::AID-PSSB621>3.0.CO;2-5
    • E. Maliszewski and S. Bednarski, Phys. Status Solidi B 211, 621 (1999). 10.1002/(SICI)1521-3951(199902)211:2<621::AID-PSSB621>3.0.CO;2-5
    • (1999) Phys. Status Solidi B , vol.211 , pp. 621
    • Maliszewski, E.1    Bednarski, S.2
  • 30
  • 38
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 39
  • 40
    • 0011236321 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 41
    • 25744460922 scopus 로고
    • 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 43
    • 0003754095 scopus 로고
    • in edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin
    • J. P. Perdew, in Electronic Structure of Solids '91, edited by, P. Ziesche, and, H. Eschrig, (Akademie Verlag, Berlin, 1991).
    • (1991) Electronic Structure of Solids '91
    • Perdew, J.P.1
  • 47
    • 77954825561 scopus 로고    scopus 로고
    • note
    • It should be mentioned at this point, that for heavy elements, as the 5 d transition metal Pt, a fully relativistic treatment would be superior in general. In the present case, this also implies to go beyond the frequently employed perturbative corrections, because fully self-consistently obtained charge densities are needed for the calculation of the interatomic forces, which are used to determine the respective phonon dispersion relations. Within the VASP code, spin-orbit terms are only available in connection with a noncollinear representation of magnetic moments, which significantly increases the computational demands while slowing down convergence. On the other hand, the benefit would be rather limited, because the essential physics is governed by a redistribution of Fe 3 d states in the vicinity of the Fermi level, as laid out in the further course of the paper. For our purposes, we therefore restrict to the scalar relativistic approach, allowing us to treat all three alloys consistently on the same level of approximation at reasonable numerical cost.
  • 50
    • 37849017665 scopus 로고    scopus 로고
    • 10.1016/j.intermet.2007.08.006
    • N. Zotov and A. Ludwig, Intermetallics 16, 113 (2008). 10.1016/j.intermet.2007.08.006
    • (2008) Intermetallics , vol.16 , pp. 113
    • Zotov, N.1    Ludwig, A.2
  • 51
    • 0001096933 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.55.10355
    • X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997). 10.1103/PhysRevB.55. 10355
    • (1997) Phys. Rev. B , vol.55 , pp. 10355
    • Gonze, X.1    Lee, C.2
  • 60
    • 70449134765 scopus 로고    scopus 로고
    • 10.1016/j.cpc.2009.03.010
    • D. Alfè, Comput. Phys. Commun. 180, 2622 (2009). 10.1016/j.cpc.2009.03.010
    • (2009) Comput. Phys. Commun. , vol.180 , pp. 2622
    • Alfè, D.1
  • 61
    • 77954829940 scopus 로고    scopus 로고
    • program available at
    • D. Alfè, program available at http://chianti.geol.ucl.ac.uk/~dario
    • Alfè, D.1
  • 62
    • 77954823763 scopus 로고    scopus 로고
    • http://www.pwscf.org
  • 63
    • 20544463457 scopus 로고
    • 10.1103/PhysRevB.41.7892
    • D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
    • (1990) Phys. Rev. B , vol.41 , pp. 7892
    • Vanderbilt, D.1
  • 64
    • 77954829858 scopus 로고    scopus 로고
    • Fe.pbe-nd-rrkjus.UPF, Ni.pbe-nd-rrkjus.UPF and Fe.pz-sp-van-ak.UPF, Pt.pz-rrkjus.UPF, available from:
    • Fe.pbe-nd-rrkjus.UPF, Ni.pbe-nd-rrkjus.UPF and Fe.pz-sp-van-ak.UPF, Pt.pz-rrkjus.UPF, available from: http://www.pwscf.org/pseudo/1.3/UPF
  • 66
    • 0024755055 scopus 로고
    • 10.1016/0921-4526(89)90112-9
    • V. L. Moruzzi, Physica B 161, 99 (1989). 10.1016/0921-4526(89)90112-9
    • (1989) Physica B , vol.161 , pp. 99
    • Moruzzi, V.L.1
  • 67
    • 0001316472 scopus 로고
    • 10.1103/PhysRevB.41.6939
    • V. L. Moruzzi, Phys. Rev. B 41, 6939 (1990). 10.1103/PhysRevB.41.6939
    • (1990) Phys. Rev. B , vol.41 , pp. 6939
    • Moruzzi, V.L.1
  • 72
    • 42749105312 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.69.140404
    • S. Khmelevskyi and P. Mohn, Phys. Rev. B 69, 140404 (R) (2004). 10.1103/PhysRevB.69.140404
    • (2004) Phys. Rev. B , vol.69 , pp. 140404
    • Khmelevskyi, S.1    Mohn, P.2
  • 73
    • 35949009468 scopus 로고
    • 10.1103/PhysRevB.43.11300
    • M. Podgórny, Phys. Rev. B 43, 11300 (1991). 10.1103/PhysRevB.43. 11300
    • (1991) Phys. Rev. B , vol.43 , pp. 11300
    • Podgórny, M.1
  • 82
    • 0003666893 scopus 로고
    • Monograph Series on Alloy Phase Diagrams Vol. edited by H. Okamoto (ASM International, Materials Park, Ohio, USA
    • Phase Diagrams of Binary Iron Alloys, Monograph Series on Alloy Phase Diagrams Vol. 9, edited by, H. Okamoto, (ASM International, Materials Park, Ohio, USA, 1993).
    • (1993) Phase Diagrams of Binary Iron Alloys , vol.9
  • 87
    • 47249136901 scopus 로고    scopus 로고
    • 10.1088/0953-8984/20/27/275208
    • S. Ghosh, J. Phys.: Condens. Matter 20, 275208 (2008). 10.1088/0953-8984/20/27/275208
    • (2008) J. Phys.: Condens. Matter , vol.20 , pp. 275208
    • Ghosh, S.1
  • 89
    • 67349206485 scopus 로고    scopus 로고
    • 10.1016/j.intermet.2009.02.011
    • S. Ghosh, Intermetallics 17, 708 (2009). 10.1016/j.intermet.2009.02.011
    • (2009) Intermetallics , vol.17 , pp. 708
    • Ghosh, S.1
  • 93
    • 0032634380 scopus 로고    scopus 로고
    • 10.1016/S0921-4526(98)01273-3
    • N. Wiele, H. Franz, and W. Petry, Physica B 263-264, 716 (1999). 10.1016/S0921-4526(98)01273-3
    • (1999) Physica B , vol.263-264 , pp. 716
    • Wiele, N.1    Franz, H.2    Petry, W.3
  • 94
    • 77954828150 scopus 로고    scopus 로고
    • Ph.D. thesis, Technische Universität München
    • N. Wiele, Ph.D. thesis, Technische Universität München, 2001.
    • (2001)
    • Wiele, N.1
  • 101
    • 33646648411 scopus 로고
    • 10.1103/PhysRevB.48.2031
    • G. L. Zhao and B. N. Harmon, Phys. Rev. B 48, 2031 (1993). 10.1103/PhysRevB.48.2031
    • (1993) Phys. Rev. B , vol.48 , pp. 2031
    • Zhao, G.L.1    Harmon, B.N.2
  • 103
    • 59249098822 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.79.014202
    • F. Liot and I. A. Abrikosov, Phys. Rev. B 79, 014202 (2009). 10.1103/PhysRevB.79.014202
    • (2009) Phys. Rev. B , vol.79 , pp. 014202
    • Liot, F.1    Abrikosov, I.A.2
  • 104
    • 77954827477 scopus 로고    scopus 로고
    • (unpublished).
    • M. E. Gruner, (unpublished).
    • Gruner, M.E.1


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