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Volumn 44, Issue 2, 2005, Pages 145-167

First principles studies of the dependence of magnetism on the crystal phase in 4d and 5d late transition metals

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CRYSTAL STRUCTURE; CRYSTAL SYMMETRY; FERMI LEVEL; FERROMAGNETIC MATERIALS; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

EID: 17844391849     PISSN: 14346028     EISSN: None     Source Type: Journal    
DOI: 10.1140/epjb/e2005-00110-y     Document Type: Article
Times cited : (12)

References (219)
  • 1
  • 2
    • 0001325662 scopus 로고
    • E.C. Stoner, Proc. Roy. Soc. A 185, 372 (1938); Proc. Roy. Soc. A 169, 339 (1939)
    • (1939) Proc. Roy. Soc. A , vol.169 , pp. 339
  • 4
    • 17844405006 scopus 로고    scopus 로고
    • private communication
    • L. Fritsche, private communication; L. Fritsche, J. Koller, J. Solid State Chem. 178, 652 (2003)
    • Fritsche, L.1
  • 7
    • 0003646392 scopus 로고    scopus 로고
    • edited by D.J. Singh, D.A. Papaconstantopoulos (Springer, Berlin, Heidelberg, New York), ISBN 3540433821
    • D.J. Singh, in Electronic Structure and Magnetism of Complex Materials edited by D.J. Singh, D.A. Papaconstantopoulos (Springer, Berlin, Heidelberg, New York, 2003), ISBN 3540433821
    • (2003) Electronic Structure and Magnetism of Complex Materials
    • Singh, D.J.1
  • 9
    • 17844404742 scopus 로고    scopus 로고
    • A. Delin, E. Tossatti, arxiv.org/abs/cond-mat/04011559
    • A. Delin, E. Tossatti, arxiv.org/abs/cond-mat/04011559
  • 14
  • 15
    • 0000206061 scopus 로고
    • V.L. Moruzzi, P.M. Marcus, Phys. Rev. B 39, 471 (1989); V.L. Moruzzi, P.M. Marcus, Phys. Rev. B 42, 10322 (1990)
    • (1990) Phys. Rev. B , vol.42 , pp. 10322
    • Moruzzi, V.L.1    Marcus, P.M.2
  • 18
    • 17844377263 scopus 로고    scopus 로고
    • note
    • The deposition of metals on suitable substrates can, via pseudomorphism [17], enlarge the in-plane lattice constant of the film. This does not lead, however, to an enlarged atomic volume, because in the direction perpendicular to the surface, the film relaxes, reducing its out-of-plane lattice constant in such a way, that the atomic volume is preserved (equal to that of the natural phase)
  • 19
    • 17844381257 scopus 로고    scopus 로고
    • note
    • Pseudomorphic growth [17] is a convenient route to growing films in a crystal phase modification. The so called fcc(100) and bcc(100) structures are stabilised via pseudomorphic growth [17], where the lateral periodicity of the film is the same as that of the (100)-oriented metallic substrate surface. Due to the conservation of the atomic volume the film relaxes its out-of-plane interatomic distances by tetragonal deformation, forming a bct(100)- or a fct(100)-oriented film
  • 32
    • 0000581150 scopus 로고    scopus 로고
    • H. Wormeester, E. Hüger, E. Bauer, Phys. Rev. Lett. 81, 854 (1998); 77, 1540 (1996)
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 1540
  • 63
    • 17844377524 scopus 로고    scopus 로고
    • note
    • It is well known that magnetic electronic structure calculations based on the LDA approximation to the exchange-correlation potential predict a wrong ground state for Fe (fee instead of bcc). This problem has been solved by the introduction of gradient corrections to the LDA. (For a list of references on this subject see P. Söderlind et al. [60, 61])
  • 66
    • 17844395645 scopus 로고    scopus 로고
    • note
    • The reason why the LSDA and not the more modern GGA approximation was used in this study is that the former gives better results for heavier elements whereas the latter is more suitable for lighter ones [63]. This is further confirmed by our spin-polarised GGA calculation of the magnetic moment of Pd in the fee phase at the optimum lattice constant. It produces a non-vanishing magnetic moment per atom, leading to the conclusion that fee Pd is ferromagnetically ordered, in contradiction to experimental observations
  • 67
    • 17844398933 scopus 로고    scopus 로고
    • private communication
    • P. Blaha, private communication
    • Blaha, P.1
  • 69
    • 17844381256 scopus 로고
    • J. Goniakowski, M. Podgorny, Phys. Rev. B 44, 12348 (1991); G. Cort, R.D. Taylor, J.O. Willis, J. Appl. Phys. 53, 2064 (1982)
    • (1991) Phys. Rev. B , vol.44 , pp. 12348
    • Goniakowski, J.1    Podgorny, M.2
  • 74
    • 0000177537 scopus 로고
    • V.L. Moruzzi, P.M. Marcus, K. Schwarz, P. Mohn, Phys. Rev. B 34, 1784 (1986); V.L. Moruzzi, Phys. Rev. Lett. 57, 2211 (1986)
    • (1986) Phys. Rev. Lett. , vol.57 , pp. 2211
    • Moruzzi, V.L.1
  • 76
  • 86
    • 17844379929 scopus 로고    scopus 로고
    • note
    • B) for hep Pd
  • 87
    • 17844403690 scopus 로고    scopus 로고
    • note
    • For an illustration of how a tetragonal deformation transforms fcc into bcc (and vice-versa) see Figure 1 in Kraft et al. [82]
  • 93
    • 0004060123 scopus 로고
    • edited by M. Springford (Cambridge University Press, Cambridge), Chap. The Electronic Structure of Transition Metals
    • A.R. Mackintosh, O.K. Andersen, in Electrons at the Fermi Surface, edited by M. Springford (Cambridge University Press, Cambridge, 1980), Chap. The Electronic Structure of Transition Metals
    • (1980) Electrons at the Fermi Surface
    • Mackintosh, A.R.1    Andersen, O.K.2
  • 98
    • 17844389795 scopus 로고    scopus 로고
    • private communication
    • L. Fritsche, private communication
    • Fritsche, L.1
  • 116
    • 0142149160 scopus 로고    scopus 로고
    • The Golden Jubilee Issue, and references therein
    • D.G. Pettifor, Acta Materialia 51, 5649 (2003) The Golden Jubilee Issue, and references therein
    • (2003) Acta Materialia , vol.51 , Issue.5649
    • Pettifor, D.G.1
  • 121
    • 17844369913 scopus 로고    scopus 로고
    • note
    • As phonons have much smaller energies than electrons, they can only influence electronic states close to the Fermi level [103]
  • 136
    • 17844384497 scopus 로고    scopus 로고
    • note
    • Martensitic transformations are diffusion-less solid-to-solid crystal phase transitions characterised by a rapid change of crystal structure observed in many materials, being the basis of numerous technological applications [109, 119, 120, 131-150, 157]
  • 142
    • 33744673868 scopus 로고    scopus 로고
    • V.P. Dmitriev, S.B. Rochal, Y.M. Gufan, P. Tóledano, 62, 2495 (1989)
    • V.P. Dmitriev, S.B. Rochal, Y.M. Gufan, P. Tóledano, Phys. Rev. Lett. 60, 1958 (1988); V.P. Dmitriev, S.B. Rochal, Y.M. Gufan, P. Tóledano, 62, 2495 (1989)
  • 146
    • 0004084610 scopus 로고
    • ASM International, Materials Park
    • G.B. Olson, W. Oven, Martensite (ASM International, Materials Park, 1992)
    • (1992) Martensite
    • Olson, G.B.1    Oven, W.2
  • 152
    • 17844397665 scopus 로고    scopus 로고
    • Thesis (Max-Plank Institute für Metallforschung, Stuttgart)
    • H.Th. Hesemann, Thesis (Max-Plank Institute für Metallforschung, Stuttgart, 2002)
    • (2002)
    • Hesemann, H.Th.1
  • 179
    • 0036753358 scopus 로고    scopus 로고
    • Y. Tian, F. Jona, J. Phys.: Condens Matter 13, 094113 (2001); F. Jona, P.M. Marcus, Phys. Rev. B 66, 094104 (2002)
    • (2002) Phys. Rev. B , vol.66 , pp. 094104
    • Jona, F.1    Marcus, P.M.2
  • 192
    • 17844399492 scopus 로고    scopus 로고
    • note
    • Many studies have shown that the bcc (or bct) phase of close-packed (fcc or hcp) metals is not metastable even when some tetragonal structures appearing on the Bain transformation path are related to energy minima [177]. They cannot be stabilised in the form of thin films [177], not even by a constraint imposed by the substrate (except for the beginning of the growth, i.e. up to the thickness of 2 or 9 monolayers [172, 184, 185])
  • 195
    • 17844362145 scopus 로고    scopus 로고
    • E. Hüger, K. Osuch, M. Šob, in preparation
    • E. Hüger, K. Osuch, M. Šob, in preparation
  • 198
    • 17844406089 scopus 로고    scopus 로고
    • note
    • Theoretical studies have shown that the hep structure is a metastable phase of metals with the fee native structure [190]. This means that there exists an energy barrier in all transformation paths which connects the hep with the fee phase [120, 138, 191]
  • 204
    • 0035366932 scopus 로고    scopus 로고
    • thesis (TU-Clausthal)
    • Th. Duden, thesis (TU-Clausthal, 1996); Th. Duden, R. Zdyb, M.S. Altman, E. Bauer, Surf. Sci. 480, 145 (2001)
    • (1996)
    • Duden, Th.1
  • 206
    • 17844402457 scopus 로고    scopus 로고
    • E. Hüger, K. Osuch, in preparation
    • E. Hüger, K. Osuch, in preparation


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.