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O(N) Multiple Scattering Method for Relativistic and Spin Polarized Systems

Published online by Cambridge University Press:  10 February 2011

S. V. Beiden ,
G. Y. Guo ,
W. M. Temmerman ,
Z. Szotek ,
G. A. Gehring ,
Yang Wang ,
G. M. Stocks ,
D. M. C. Nicholson ,
W. A. Shelton  and
H. Ebert
S. V. Beiden
Affiliation:
Department of Physics, University of Sheffield, Sheffield, U.K.
G. Y. Guo
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
W. M. Temmerman
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
Z. Szotek
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
G. A. Gehring
Affiliation:
Department of Physics, University of Sheffield, Sheffield, U.K.
Yang Wang
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
G. M. Stocks
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
D. M. C. Nicholson
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
W. A. Shelton
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
H. Ebert
Affiliation:
Institute for Physical Chemistry, University of Miinchen, Theresienslr. 37, D-80333 München, Germany
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Abstract

We have implemented the fully relativistic and spin-polarized extension of the O(N) real space locally self-consistent multiple scattering formalism [1]. Here we present preliminary results for the spin and orbital magnetic moments and magneto-crystalline anisotropy in iron metal. The spin and orbital moments are in good agreement with the results of conventional electronic structure methods. In addition we present preliminary results for the magnetocrystalline anisotropy obtained in the frozen potential approximation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 73
Copyright
Copyright © Materials Research Society 1996

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References

[1] Nicholson, D.M.C., Stocks, G.M., Wang, Y., Shelton, W.A., Szotek, Z. and Temmerman, W.M., Phys. Rev. B 50 14686 (1994).CrossRefGoogle Scholar
[2] Luborsky, F.E., Livingston, J.D. and Chin, G.Y., in Physical Metallurgy edited by Cahn, R.W. and Haasen, P., (Amsterdam: North-Holland Physics Publishing, 1983).Google Scholar
[3] Gay, J.G. and Richter, R., Phys. Rev. Lett. 56 2728 (1986).CrossRefGoogle Scholar
[4] Daalderop, G.H.O., Kelly, P.J., and Schuurmans, M.F.H., Phys. Rev. B 44 12054 (1992).CrossRefGoogle Scholar
[5] Guo, G.Y., Temmerman, W.M. and Ebert, H., J. Phys.: Condensed Matter, 3 8205 (1991).Google Scholar
[6] Suvasini, M.B., Guo, G.Y., Temmerman, W.M. and Gehring, G.A., Phys. Rev. Lett. 71 2883 (1993).CrossRefGoogle Scholar
[7] Wang, Yang, Stocks, G.M., Shelton, W.A., Nicholson, D.M.C., Szotek, Z. and Temmerman, W.M., Phys. Rev. Lett. 75 2867 (1995).CrossRefGoogle Scholar
[8] Daalderop, G.H.O., Kelly, P.J., and Schuurmans, M.F.H., Phys. Rev. B 41 11919 (1990).CrossRefGoogle Scholar
[9] Guo, G.Y., Temmerman, W.M., and Ebert, H., Physica B 172 61 (1991).CrossRefGoogle Scholar
[10] Trygg, J., Johansson, B., Eriksson, O. and Wills, J.M., Phys. Rev. Lett. 75 2871 (1995).CrossRefGoogle Scholar
[11] Hoermandinger, G., and Weinberger, P., J. Phys.: Condensed Matter, 4 2185 (1992).Google Scholar
[12] Wang, Yang, Stocks, G.M., Nicholson, D.M.C., Shelton, W.A., Hines, E.L., Szotek, Z. and Temmerman, W.M., in High-Temperature Ordered Intermetallic Alloys VI, (Mater. Res. Soc. Proc. 364 1995) p 381.CrossRefGoogle Scholar
[13] Wang, Yang, Stocks, G.M., Nicholson, D.M.C., Shelton, W.A., Szotek, Z. and Temmerman, W.M., (this volume).Google Scholar
[14] Stocks, G.M., Wang, Yang, Nicholson, D.M.C., Shelton, W.A., Szotek, Z., Temmerman, W.M., Harmon, B.N. and Antropov, V.P., (this volume).Google Scholar
[15] Strange, P., Ebert, H., Staunton, J.B. and Gyorffy, B.L. J.Phys.: Condencs. Matter. 1 2959 (1991).Google Scholar
[16] Strange, P., Staunton, J.B. and Gyorffy, B.L. J.Phys.C: Solid State Phys. 17 3355 (1984).CrossRefGoogle Scholar
[17] Guo, G.Y., Ebert, H., Temmerman, W.M. and Durham, P.J., Phys. Rev. B 50 3861 (1994).CrossRefGoogle Scholar
[18] Soderlind, P., Eriksson, O., Johansson, B., Albers, R.C. and Boring, A.M., Phys. Rev B 45 12911 (1992).CrossRefGoogle Scholar
[19] Wu, R., Wang, D. and Freeman, A.J., Phys. Rev. Lett. 71 3581 (1993).CrossRefGoogle Scholar
[20] Ebert, H., Strange, P. and Gyorffy, B.L., J. Phys. F 18 L135 (1988).CrossRefGoogle Scholar
[21] Hellewege, K.-H. and Madelung, O., Magnetic Properties of 3d, 4d and 5d Elements, Alloys and Compounds, edited by Landolt-Bornstein, , (Springer-Verlag, Berlin, New Series, Vol III/19a, 1986).Google Scholar
[22] Chen, C.T., Idzerda, Y.U., Lin, H.-J., Smith, N.V., Meigs, G., Chaban, E., Ho, G.H., Pellegrin, E. and Sette, F., Phys. Rev. Lett. 75, 152 (1995).CrossRefGoogle Scholar
[23] Moruzzi, V.L., Janak, J.F. and Williams, A.R., Calculated Electronic Properties of Metals (Oxford: Pergamon, 1978).Google Scholar