Electronic Structure and Magnetic Properties of Heusler Alloys MMnSb (M = Ni, Pd, Pt)
Keywords:band calculations, cohesive energy, magnetic moments, spintronics
The energy, charge, and spin characteristics of the MMnSb (M = Ni, Pd, Pt) alloys have been obtained using band calculations in the framework of the full-potential linearized augmented plane-wave (FLAPW) model. The obtained data show that, owing to an increase of the covalent atomic interaction, the cohesive energies monotonically increase along the alloy series PdMnSb–NiMnSb–PtMnSb, with the indicated alloys being ferromagnetically ordered and characterized by the enhanced localization of magnetic moments at the manganese atoms. It is found that the main contribution to the formation of magnetic moments in the alloys is made by 3d-electrons of the manganese atoms. The dominant role is played by electrons on the t2g -orbital, and the less one by electrons on the eg-orbital. The contribution of the s- and p-electrons of Mn atoms and the electrons of other atoms to the formation of magnetic moments of the examined alloys is found to be small.
T. Graf, C. Felser, S.S.P. Parkin. Simple rules for the understanding of Heusler compounds. Progr. Solid State Chem. 39, 1 (2011).
G.E. Bacon, J.S. Plant. Chemical ordering in Heusler alloys with the general formula A2BC or ABC. J. Phys. F 1, 524 (1971).
I. Galanakis, P.H. Dederichs, N. Papanikolaou. Origin and properties of the gap in the half-ferromagnetic Heusler alloys. Phys. Rev. B 66, 134428 (2002).
C. Felser, G.H. Fecher, B. Balke. Spintronics: A challenge for materials science and solid-state chemistry. Angew. Chem. Int. Ed. 46, 668 (2007).
Half-Metallic Alloys. Fundamentals and Applications. Edited by I. Galanakis, P.H. Dederichs (Springer, 2005).
M.J. Otto, R.A.M. van Woerden, P.J. van der Valk et al. Half-metallic ferromagnets. I. Structure and magnetic properties of NiMnSb and related inter-metallic compounds. J. Phys.: Condens. Matter l, 2341 (1989).
M.J. Otto, H. Feil, R.A.M. van Woerden et al. Electronic structure and magnetic, electrical and optical properties of ferromagnetic Heusler alloys. J. Magn. Magn. Mater. 70, 33 (1987).
R.B. Helmhold, R.A. de Groot, F.M. Mueller et al. Magnetic and crystallographic properties of several C1b type Heusler compounds. J. Magn. Magn. Mater. 43, 249 (1984).
K.H.J. Buschow, P.G. van Engen, R. Jongebreur. Magnetooptical properties of metallic ferromagnetic materials. J. Magn. Magn. Mater. 38, 1 (1983).
P.J. Webster, K.R.A. Ziebeck. Structures of Pd(2−x)Mnx Sb - animproved neutron polarizer. J. Magn. Magn. Mater. 15-18, 473 (1980).
K. Watanabe. On new ferromagnetic intermetallic compounds PtMnSn and PtMnSb. J. Phys. Soc. Jap. 28, 302 (1970).
B.R.K. Nanda, I. Dasgupta. Electronic structure and magnetism in doped semiconducting half-Heusler compounds. J. Phys.: Condens. Matter 17, 5037 (2005).
D. Jung, H.-J. Koo, M.-H. Whangbo. Study of the 18-electron band gap and ferromagnetism in semi-Heusler compounds by non-spin-polarized electronic band structure calculations. J. Mol. Struct. (Theochem) 527, 113 (2000).
D. Orgassa, H. Fujiwara, T.C. Schulthess, W.H. Butler. First-principles calculation of the eff ect of atomic disorder
on the electronic structure of the half-metallic ferromagnet NiMnSb. Phys. Rev. B 60, 13237 (1999).
R.A. de Groot, F.M. Mueller, P.G. van Engen, K.H.J. Buschow. New class of materials: Half-metallic ferromagnets. Phys. Rev. Lett. 50, 2024 (1983).
H. Binczycka, Z. Dimitrijevic, B. Gajic, A. Szytula. Atomic and magnetic structure of Mn(5−x)FexSi3. Phys. Status Solidi A 19, K13 (1973).
D. Singh. Plane Waves, Psedopotentials and LAPW Method (Kluwer Academic, 1994). https://doi.org/10.1007/978-1-4757-2312-0
J.P. Perdew, S. Burke, M. Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz. An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Techn. Universit¨at Wien, 2001).
J.N. Murrell, S.F.A. Kettle, J.M. Tedder. Valence Theory (Wiley, 1967).
I.Galanakis, P.H. Dederics, N. Papanikolaou. Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys. Phys. Rev. B 66, 174429 (2002). https://doi.org/10.1103/PhysRevB.66.174429
A. Szytula, J. Dimitrijevich, A. Todorovich et al. Atomic and magnetic structure of the Heusler alloys NiMnSb and CoMnSb. Phys. Status Solidi A 9, 97 (1972). https://doi.org/10.1002/pssa.2210090109
A. Kimura, S. Suga, T. Shishidou et al. Magnetic circular dichroism in the soft-x-ray absorption spectra of Mn-based magnetic intermetallic compounds. Phys. Rev. B 56, 6021 (1997). https://doi.org/10.1103/PhysRevB.56.6021
How to Cite
License to Publish the Paper
The corresponding author and the co-authors (hereon referred to as the Author(s)) of the paper being submitted to the Ukrainian Journal of Physics (hereon referred to as the Paper) from one side and the Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, represented by its Director (hereon referred to as the Publisher) from the other side have come to the following Agreement:
1. Subject of the Agreement.
The Author(s) grant(s) the Publisher the free non-exclusive right to use the Paper (of scientific, technical, or any other content) according to the terms and conditions defined by this Agreement.
2. The ways of using the Paper.
2.1. The Author(s) grant(s) the Publisher the right to use the Paper as follows.
2.1.1. To publish the Paper in the Ukrainian Journal of Physics (hereon referred to as the Journal) in original language and translated into English (the copy of the Paper approved by the Author(s) and the Publisher and accepted for publication is a constitutive part of this License Agreement).
2.1.2. To edit, adapt, and correct the Paper by approval of the Author(s).
2.1.3. To translate the Paper in the case when the Paper is written in a language different from that adopted in the Journal.
2.2. If the Author(s) has(ve) an intent to use the Paper in any other way, e.g., to publish the translated version of the Paper (except for the case defined by Section 2.1.3 of this Agreement), to post the full Paper or any its part on the web, to publish the Paper in any other editions, to include the Paper or any its part in other collections, anthologies, encyclopaedias, etc., the Author(s) should get a written permission from the Publisher.
3. License territory.
The Author(s) grant(s) the Publisher the right to use the Paper as regulated by sections 2.1.1–2.1.3 of this Agreement on the territory of Ukraine and to distribute the Paper as indispensable part of the Journal on the territory of Ukraine and other countries by means of subscription, sales, and free transfer to a third party.
4.1. This Agreement is valid starting from the date of signature and acts for the entire period of the existence of the Journal.
5.1. The Author(s) warrant(s) the Publisher that:
– he/she is the true author (co-author) of the Paper;
– copyright on the Paper was not transferred to any other party;
– the Paper has never been published before and will not be published in any other media before it is published by the Publisher (see also section 2.2);
– the Author(s) do(es) not violate any intellectual property right of other parties. If the Paper includes some materials of other parties, except for citations whose length is regulated by the scientific, informational, or critical character of the Paper, the use of such materials is in compliance with the regulations of the international law and the law of Ukraine.
6. Requisites and signatures of the Parties.
Publisher: Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine.
Address: Ukraine, Kyiv, Metrolohichna Str. 14-b.
Author: Electronic signature on behalf and with endorsement of all co-authors.