Abstract.
Ab initio calculations of the magnetic properties and site preference of Mn in Fe3-xMnxSi were carried out using density functional theory and employing the TB-LMTO-ASA method. Qualitative agreement with the experimental results is obtained for site preference as well as for total and local magnetic moments. It is postulated that short-range order would explain observed discrepancies between theoretical and experimental results.
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References
J.T.T. Kumaran, C. Bansal, Solid State Commun. 69, 779 (1989)
L. Dobrzyński, J. Phys.: Condens. Matter. 7, 1373 (1995)
S. Yoon, J.G. Booth, Phys. Lett. A 48, 381 (1974)
A. Paoletti, L. Passari, Nuovo Cim. 32, 25 (1964)
G.D. Mukherejee, C. Bansal, A. Chatterjee, Physica B 254, 223 (1998)
H. Miki, K. Ohoyama, H. Onodera, Y. Yamauchi, Y. Yamaguchi, H. Nojiri, M. Motokawa, S. Funahashi, S. Tomiyoshi, Physica B 237–238, 465 (1997)
S. Bednarski, K. Siemensmeyer, M. Slepowronski, E. Garcia-Matres, M. Winkelmann, Physica B 234–236, 1074 (1997)
T.J. Burch, T. Litrenta, J.I. Budnick, Phys. Rev. Lett. 33, 421 (1974)
V. Niculescu, K. Raj, T.J. Burch, J.I. Budnick, Phys. Rev. B 13, 3167 (1976)
T.J. Burch, J.I. Budnick, V. Niculescu, K. Raj, T. Litrenta, Phys. Rev. B 24, 3866 (1981)
S. Yoon, J.G. Booth, J. Phys. F: Metal. Phys. 7, 1079 (1977)
H. Kepa, T.J. Hicks, R.L. Davis, Mat. Sci. For. 27/28, 267 (1988)
G.A. Al-Nawashi, S.H. Mahmood, A.F.D. Lehloch, A.S. Saleh, Physica B 321, 167 (2002)
J. Waliszewski, L. Dobrzyński, A. Malinowski, D. Satuła, K. Szymański, W. Prandl, Th. Brückel, O. Schärpf, J. Magn. Magn. Mater. 132, 349 (1994)
W.A. Hines, A.H. Menotti, J.I. Budnick, T.J. Burch, T. Litrenta, V. Niculescu, K. Raj, Phys. Rev. B 13, 4060 (1976)
D.E. Eastman, J.F. Janak, A.R. Williams, R.V. Coleman, G. Wendin, J. Appl. Phys. 50, 7423 (1979)
E.J.D. Garba, R. Jacobs, J. Phys. F 16, 1485 (1986)
Y. Yamagushi, T.R. Thurston, H. Miki, S. Tomiyoshi, Physica B 213, 363 (1995)
O.K. Andersen, O. Jepsen, M. Sob, Electronic Structure and Its Applications, edited by M. Yuassoff (Springer-Verlag, Berlin, 1987), p. 2
U. von Barth, L. Hedin, J. Phys. C 5, 1629 (1972)
C.D. Hu, D.C. Langreth, Phys. Scr. 32, 391 (1985)
O. Jepsen, O.K. Andersen, Z. Phys. B 97, 645 (1995)
O. Jepsen, O.K. Andersen, Solid State Commun. 9, 1763 (1971)
M. Pugaczowa-Michalska, A. Go, L. Dobrzyński, S. Lipiński, J. Magn. Magn. Mater. 256, 46 (2003)
A. Bansil, S. Kaprzyk, P.E. Mijnarends, J. Toboła, Phys. Rev. B 60, 13396 (1999)
J. Kübler, O.K. Andersen, O. Jepsen, M. Sob, Theory of Itinerant Electron Magnetism (Oxford, 2000), p. 235
S. Plogmann, T. Schlathölter, J. Braun, M. Neumann, Yu.M. Yarmoshenko, M.V. Yablonskikh, E.I. Shreder, E.Z. Kurmaev, A. Wrona, A. Ślebarski, Phys. Rev. B 60, 6428 (1999)
T. Ersez, G.T. Etheridge T.J. Hicks, J. Magn. Magn. Mater. 177–181, 1351 (1998)
V. Niculescu, T.J. Burch, J.I. Budnick, J. Magn. Magn. Mater. 39, 223 (1983)
K. Kepa, T.J. Hicks, J. Phys. C 8, 111 (1988)
A. Go, M. Pugaczowa-Michalska, L. Dobrzyński, J. Magn. Magn. Mater. 272–276, e217 (2004)
M. Pugaczowa-Michalska, A. Go, L. Dobrzyński, Phys. Stat. Sol. b 242, 463 (2005)
J. Moss, P.J. Brown, J. Phys. F: Met. Phys. 2, 358 (1972)
L. Dobrzyński, J. Phys.: Condens. Matter 7, 1373 (1995)
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Go, A., Pugaczowa-Michalska, M. & Dobrzyński, L. Electronic structure and the site preference of manganese in Fe3Si alloy. Eur. Phys. J. B 59, 1–8 (2007). https://doi.org/10.1140/epjb/e2007-00263-7
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DOI: https://doi.org/10.1140/epjb/e2007-00263-7