Adv. Studies Theor. Phys., Vol. 7, 2013, no. 7, 299 - 308 HIKARI Ltd, www.m-hikari.

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Effect of the Spin-Orbit Interaction on the Electronic Structure, Magnetic Moment and Spin Density Maps of Co2YSn (Y = Ti,V and Mn)
Nesreen T. El-Shamy a, F. M. Abou El-Ela a, Samy H. Aly b and Sherif Yehia c
a

Department of Physics, Faculty of Girls, Ain Shams University Heliopolis, Cairo, Egypt
b

Physics, Faculty of Science at Damietta, Damietta University New Damietta, Egypt Physics, Faculty of Science, Helwan University, Cairo, Egypt Corresponding author. e-mail*: fadlaeg@yahoo.com

Copyright 2013 Nesreen T. El-Shamy et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract We present a study on the effect of the spinorbit interaction on the electronic structure, magnetic moment and spin density maps in the (110) crystal plane for Co2YSn (Y = Ti, V and Mn) compounds. Our calculations are performed using a self-consistent, full-potential, linearized augmented plane wave (FPLAPW) method as implemented in Wein2k. The spin-orbit coupling is found to eliminate the spin-down gap in the Mn and Ti-containing alloys and leads to non-integer total magnetic moments, i.e. impairs half-metallicity.

Keywords: Heusler alloys, half-metallic ferromagnets and spintronics

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1. Introduction
In 1903, F. Heusler [4] discovered a new family of alloys, (since then, they were called Heusler alloys), where most of them are ferromagnets, although their constituents may be non-ferromagnetic elements. These alloys are intermetallic ternary compounds, ordered cubic systems of chemical composition X2YZ where X can be a 3d, 4d or 5d element (e.g. Co, Ni, Cu, Ru, Rh, Pd, ); Y can be Ti, V, Cr , Mn and Z is an s-p element for example, Al, Si, Ga, Ge, In, Sn or Sb. Heusler alloys have L21 lattice structure, where each X atom has four Y atoms and four Z atoms as the nearest neighbors and each Y or Z atom is surrounded by eight X atoms. If X and Y are magnetic they influence each others magnetic properties. The formation and coupling of the magnetic moment in Heusler alloys is still the subject of numerous theoretical and experimental studies. Recently there has been an upsurge of interest in these alloys triggered by the possibility that they are halfmetallic ferromagnets. In half-metallic ferromagnets [5], a material must have a collinear magnetic arrangement with the following qualitatively different types of up and down band structures: one spin direction has partially occupied bands where the other direction has a filled set of bands that are separated from unoccupied bands by a band gap. The discovery of half metallicity in Heusler alloys open new horizon in spintronics or magnetoelectronics devices [2,6,16]. Although the ab initio calculations show the presence of half metallicity in these alloys with a clear band gap around EF for the minority spin, this can be hidden by defects, spin excitations at increased temperature or non-quasiparticle states[12]. Spin-orbit (SO) interaction may appear at low temperature and in the defect-free case. More recent studies [9] have shown the necessity of including the SO interaction in the ab initio calculation. The purpose of this paper is to calculate the electronic structures and spin density maps with and without including SO interaction for the Co2YSn (Y = Ti and V) and compare those with Co2MnSn.

2. Computational Methods
Heusler alloys crystallize in the face centered cubic L21 structure with one formula unit per unit cell, and having space group Fm3m (#225). The experimental lattice constants used in our calculations are a = 6.073 A[17], a = 5.988 A[3] and a = 6.00 A[18] for Co2YSn (Y = Ti, V and Mn) respectively. The electronicstructure code Wien2k uses the full-potential linearized augmented plane-wave (FPLAPW)-based on DFT [14]. Both core and valence states are calculated selfconsistently, the core states are treated fully relativistically for the spherical part of the potential, whereas the full-potential is used for the valence states. The LDA

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method of Perdew and Wang [10] and the generalized gradient approximation (GGA) of Perdew et. al. [11] is used for correlation and exchange potentials. Local orbital extensions [15] with converged basis are used to reduce the linearization errors in the selected compounds. For the Brillouin zone integration we use the modified linear tetrahedron (MLT) method. The self-consistent calculations (SCC) were performed with 165 k-points in the irreducible Brillouin zone which gives convergence of 0.1 mRy/f.u. in the total energy. The muffin tin (MT) sphere radii were fixed to be 2.3 a.u. for all atoms. The basis sets are determined by a planewave cut-off of RMT * Kmax = 9.0 which gives a good convergence. The SO interaction is included using a second-order variational scheme [7] by taking all states below the cut-off energy of 1.5 Ry. The spin density maps of Co2YSn (Y = Ti and V) calculated from the difference between spin-up and down densities have been plotted in the (110) plane. The plots were done with and without SO interaction scheme. The minimum and maximum contours used in the plots are 0.0 and 2.0, respectively, with an interval of 0.01.

3. Results and discussion

In order to systematically study the effect of considering SO interactions on the magnetic properties, density of states (DOS) and spin density maps for the Heusler alloys. We first performed a pure spin-polarized (SP) calculation and then subsequently incorporated SO schemes into the calculation. The total majority and minority DOS for the Co2TiSn, Co2VSn and Co2MnSn compounds with SP and without SO interactions are shown in Figure 1, Figure 2 and Figure 3 respectively. The total majority and minority DOS using SP only for the Co2TiSn, Co2VSn and Co2MnSn compounds are shown in Figs (1a, 2a, 3a) respectively. The Fermi levels are within the band gap for the minority DOS as shown in Figs (1a, 2a, 3a ) and the materials are half-metallic. Our results with SP only for the Heusler alloys Co2YSn (Y = Ti, V and Mn) agree with previous work [8, 13]. Including SO interactions the total majority and minority DOS are presented in Figs (1b, 2b, 3b) for the Co2TiSn, Co2VSn and Co2MnSn compounds respectively. From these figures, it is evident that the DOSs are nonzero in the gap regions. In addition we notice a higher DOS in the minority states when Y = Mn than when Y = Ti and V in these compounds. We have calculated the total and local magnetic moments of Co2YSn (Y = Ti, V and Mn) using SP and including SO interactions. The results are displayed in Table [1].

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Table. [1]. The calculated total and partial magnetic moments for Co2YSn (Y = Ti, V and Mn) compounds.

Alloy

Co.(B)

Y.(B)

Sn.(B)

Total (B)Calc. 2.0002 1.6014 3.0036 2.7361 5.0005 4.6102

Total (B)Exp. 1.850.07a

State*

Co2TiSn Co2TiSn With SO Co2VSn Co2VSn With SO Co2MnSn Co2MnSn With SO

a

1.0679 0.9330 1.0688 1.0298 1.0228 0.8270

b

-0.0573 -0.1545 0.8963 0.7389 3.0067 3.0228

0.0061 -0.0011 -0.0129 -0.0183 -0.0307 -0.0336

HM M HM M

5.080.05b

HM M

Reference 1.

Reference. 18.

* State according to our calculation

From table [1] we notice that the calculated local magnetic moment on cobalt varies by varying the Y-site with and without SO interaction. The magnetic moment on Co in Co2MnSn is smaller than that of Co2YSn (Y=Ti and V) with and without SO. We found that the magnetic moment of Co at Y= Ti is almost the same value of Co when Y= V in case of SP. The contribution of Co atom to the total magnetic moment when Y = V is greater than when Y= Ti including SO interaction. When Y = Ti the obtained total magnetic moment is mainly due to Co atom with and without SO. In addition, both of the magnetic moment of Y-atom and the total magnetic moment increase by increasing the atomic number in Y =Ti, V and Mn . The formation of magnetic properties is more complicated when a Heusler alloy has more than one magnetic element. On the other hand Co2MnSn have the largest total magnetic moment due to contributions from Co and Mn with and without SO. Based on our electronic structure calculation of the minority spin and the integer values of the calculated magnetic moments of Co2YSn (Y = Ti, V and Mn), we found that three alloys are half-metallic. The Sn-atom has small magnetic moment in the three compounds with and without SO. The values of the

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total magnetic moments of these alloys, listed in table [1], are in good agreement with the measured experimental values [1, 18]. We constructed the spin density maps of Co2YSn (Y = Ti ,V and Mn) in the (110) plane. These maps are calculated using SP and SP+SO interactions as shown in Figure 4 and Figure 5 for Co2YSn (Y = Ti and V) respectively. Several remarks may be drawn from our calculations: first, in the Heusler alloy Co2TiSn in figure 4, the Co atoms become denser while the Ti atoms disappear when the SP+SO interactions are on. Secondly, the SO in the Heusler alloy Co2VSn in figure 5 show extremely small effect on the Co atoms while causing more asphericity to the V atoms. Thirdly, in the Heusler alloy Co2MnSn we have not seen noticeably changes on the Co and Mn atoms when the SP+SO interactions were included [Not shown]. We may add that Sn atoms show no change when the SO scheme were used. The overall effect of the SO interaction on the spin maps is more obvious than the effect of the SP. This demonstrates the importance of the former interaction in these Compounds.

Conclusions
1- Spin-polarized ab initio calculations without spin-orbit interactions demonstrates that the Co2YSn full-Heusler alloys with Y=Mn, Ti and V are half-metallics. 2- Introducing spin-orbit (SO) coupling has two effects : a) removing the spin-down gap for alloys with Y= Mn and Ti, as evident from the nonvanishing DOS counts at Ef . The effect is less pronounced, however, for Y=V alloy; b) changing the integer magnetic moments, as obtained from spin-polarized (with no SO interaction) calculation into non-integer values. The conditions in a) and b) negate the half-metallic property. 3- Spin-mapping calculation for the same systems, in the two aforementioned schemes, show almost no spin contours around Sn and Ti atoms in the (110) plane. Spin-orbit coupling seems to affect the degree of sphericity of the V atom in Co2VSn alloy.

References
[1] P. J. Brown, K. U. Neumann, P. J. Webster, and K. R. A. Ziebeck, J. Phys.: Condens. Matter 12, 1827 (2000). [2] S. Datta and B. Das, Appl. Phys. Lett. 56, 665 (1990).

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[3] R.A. Dunlap (Magnetic properities of Co-based Heusler alloys) private communications. [4] F. Heusler and Verhandl. Deuts., Phys. Ges. 5, 219 (1903). [5] V. Yu. Irkhin and M. I. Katsnelson, Physics-Uspekhi 37, 659(1994). [6] K. A. Kilian and R. H.Victora, J. Appl. Phys. 87, 7064 (2000). [7] D. D. Koelling and B. Harmon, J. Phys. C 10, 3107 (1977). [8] S. C. Lee, T. D. Lee, P. Blaha and K. Schwarz, J. Appl. Phys. 97, 10C307 (2005). [9] P. Mavropoulos, K. Sato, R. Zeller, P. H. Dederichs, V. Popescu and H. Ebert, Phys. Rev. B 69, 054424 (2004). [10] J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1996). [11] J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). [12] S. Picozzi, A. Continenza and A.J. Freeman, Phys. Rev. B 69, 094423 (2004). [13] S. Picozzi, A. Continenza and A.J. Freeman, Phys. Rev. B 66, 094421 (2002). [14] D. J. Singh, Planewaves, Pseudopotentials, and the LAPW Method, Kluwer Academic, Boston, (1994). [15] D. J. Singh, Phys. Rev. B 43, 6388 (1991). [16] C. T. Tanaka, J. Nowak and J. S. Moodera, J. Appl. Phys. 86, 6239 (1999). [17] P. J. Webster, and K. R. A. Ziebeck, J. Phys Chem. Solids 32, (1971). [18] P. J. Webster, J. Phys. Chem. Solids 32, 1221(1971).

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Dos (States/eV)

10 5 0 5 10

(a) Co2TiSn

EF

up
0 5

-10

-5

dn Energy (eV)

Dos (States/eV)

10 5 0 5 10

(b) Co2TiSn-SO

EF

up
0 5

-10

-5

dn

Energy (eV)
Figure,[1]. The calculated total DOS for the majority and minority spins in Co2TiSn (a) Co2TiSn without SO (b) Co2TiSn with SO.

Dos (States/eV)

10 5 0 5 10

(a) Co2VSn

EF
up

-10

-5

dn

Energy (eV) Dos (States/eV)

10 5 0 5 10 -10 -5 0

(b) Co2VSn-SO

EF
up 5

dn

Energy (eV)
Figure,[2]. The calculated total DOS for the majority and minority spins in Co2VSn (a) Co2VSn without SO (b) Co2VSn with SO.

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10 5 0 5 10 -10 -5 0

Nesreen T. El-Shamy et al.

Dos (States/eV)

(a) Co2MnSn

EF up
5

dn Energy (eV)

Dos (States/eV)

10 5 0 5 10 -10 -5

(b) Co2MnSn-SO

EF up
0 5

dn Energy (eV)

Figure[3]. The calculated total DOS for the majority and minority spins in Co2MnSn (a) Co2MnSn without SO (b) Co2MnSn without SO.

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(a)
Co Ti Co Co Co Ti Co Co

Co Co

Co

Co Co

(b)
Co

Co

Co

Co

Co

Co

Co

Fig.,[4]. The spin density contours for with SO

(a) Co2TiSn without SO

(b) Co2TiSn

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(a)
Co V Co Co Co V Co Co

Co Co V Co Co

Co

Co Co

(b)
Co

V Co

Co

Co

Co

Fig.,[5]. The spin density contours for (a) Co2VSn without SO SO

(b) Co2VSn with

Received: February 14, 2013