INVESTIGATION OF GEOMETRIC AND ELECTRONIC STRUCTURES OF HEUSLER ALLOYS: CUBIC AND TETRAGONAL LATTICES

Authors

  • T. Breczko
  • V. Barkaline
  • J. Tamuliene

DOI:

https://doi.org/10.53555/eijas.v6i1.102

Keywords:

Heusler alloys, ab-initio modeling, electronic structure

Abstract

Ni2MnGa and Co2MnGa compounds were investigated by using state-of-the-art computational ab-initio methods. The total energy calculations for the cubic and the tetrahedral structures, band structure together with suspensibility investigations were performed. The results of our investigations exhibited the dependence of magnetic properties of the compounds on their geometrical structure. The influence of Co and Ni on the magnetic properties of the compounds was disclosed, too.

References

. Ullakko, K.; Huang, J.K.; Kantner, C.; O’Handley, R.C.; Kokorin, V.V. (1996) Large magnetic-field-induced strains in Ni2MnGa single crystals: Appl. Phys. Lett. Vol. 69, p.p.1966–1968.

. Webster, P.J.; Ziebeck, K.R.A.; Town, S.L.; Peak, M.S. (1984) Magnetic order and phase transformation in Ni2MnGa: Philos. Mag. B vol. 49, p.p. 295–310.

. Brown, P.J.; Crangle, J.; Kanomata, T.; Matsumoto, M.; Neumann, K-.U.; Ouladdiaf, B.; Ziebeck, K.R.A. (2002) The crystal structure and phase transitions of the magnetic shape memory compound Ni2MnGa: J. Phys. Condens. Matter. vol. 14, p.p. 10159–10171. Breczko, T;, V.V. Barkaline , V.V.; Grechishkin, R.M.; Nelayev, V.V.(2010): Magnetic properties of Ni2MnGa alloy. Materials Physics and Mechanics vol. 9 p.p. 53-67.

. Breczko, T.; Barkaline, V.V.; Douhaya, Y. (2013) Modeling of smart material properties of Heusler alloys: Material Science Forum vol. 738-739, pp 426-430.

. Kim, R.J; Yoo,Y. J.; Yu, K.K.; Nahm, T.U.; Lee, Y.P.; Kudyavtsev, Y.V.; Oksenenko, Y.V.; Rhee, J.Y.; Kim, K.W. (2006): Structural Dependence of the Physical Properties for Co2MnGa Heusler Alloy Films .Journal of the Korean Physical Society, vol. 49, 3, p.p. 99 1000.

. Zayak, A.T (2003) Ph.D. thesis ‘A first-principles investigation of the magnetic, structural and dynamical properties of Ni2MnGa’

. Breczko, T.; J. Tamuliene, J. (2014): Investigation of electronic properties of Ni2MnGa, and Co2MnGa Heusler alloys. Materials Physics and Mechanics, vol. 20 p.p. 37-43.

. Takuo Sakon, Yoshiya Adachi and Takeshi Kanomata, Magneto-Structural Properties of Ni2MnGa Ferromagnetic Shape Memory Alloy in Magnetic Fields, Metals 2013, 3, 202-224; doi:10.3390/met3020202

. Mañosa, L.; Moya, X.; Planes, A.; Krenke, T.; Acet, M.; Wassermann, E.F. (2008): NiMn-based magnetic shape memory alloys: Magnetic properties and martensite transformation. Mater. Sci. Eng. A, vol. 481–482, p.p. 49–56.

. Sánchez-Alarcos, V.; Pérez-Landazábal, J.I.; Gómez-Polo, C.; Recarte, V. (2008) Influence of the atomic order on the magnetic characteristics of a Ni–Mn–Ga ferromagnetic shape memory alloy. J. Magn.Magn. Mater. , vol. 320, p.p. e160–e163.

. Golub, V.O.; Vovk, A.Y.; O’Connor, C.J.; Kotov, V.V.; Yakovenko, P.G.; Ullakko, K. (2003) Magnetic and structural properties of nonstoichiometric Ni2MnGa alloys with Ni and Ga excess. J. Appl. Phys., vol. 93, p.p. 8504–8506.

. Hosoda, H; Wakashimas, K.; Sugimoto, T.; Miyazaki, S. (2002): Hardness and agnig of Ni2MnGa ferromagnetic shape memory alloys. Materials Transactions, vol. 43, 5, p.p. 852 855.

. Kudryavtsev, Y.V.; Oksenenko, V.A.; Lee, Y.P.; Hyun, Y.H.; Kim, J.B.; Park, J.S.; Park, S.Y. (2007): Evolution of the magnetic properties of Co2MnGa Heusler alloy films:From amorphous to ordered films. Physical review b, vol. 76, p.p. 024430 – (1-9).

. Becke A.D. (1993): Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. vol. 98, p.p. 5648.

. Hay, P.J.; Wadt, W.R. (1985): Ab initio effective core potentials for molecular calculations potentials for K to Au including the outermost core orbitals. J. Chem. Phys., vol. 82, p.p. 299-310.

. Cheeseman, J.R.; Trucks, G. W.; Keith, T. A.; Frisch, M.J. (1996): A Comparison of Models for Calculating Nuclear Magnetic Resonance Shielding Tensors, J. Chem. Phys., vol. 104, p.p. 5497-509.

. Frisch, M. J. (2003) , Gaussian 03 (Gaussian, Inc., Wallingford, CT).

. Breczko, T.; Bykov, D.; Grechishkin, R.; Zalytov, A.; Ilyashenko, S.; Bramowicz, M. (2007): Martensite and magnetic doman structure of mono-, poly- and nano-crystaline feromagnetic shape memory alloys, Proceedings of SPAS, vol.11, p . .pp. 113081 -113086.

Downloads

Published

2020-03-27