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J Mater Sci (2017) 52:6800–6811

Electronic structure, magnetic and optical properties
of quaternary Fe22xCoxMnAl Heusler alloys
Vivek Kumar Jain1, N. Lakshmi1,*, Rakesh Jain1, Vishal Jain2, Aarti R. Chandra1, and K. Venugopalan1

1
Department of Physics, Mohanlal Sukhadia University, Udaipur, Rajasthan 313001, India
2
Department of Physics, Gitanjali Institute of Technical Studies, Udaipur 313022, India

Received: 14 October 2016 ABSTRACT
Accepted: 14 February 2017 Full-potential linearized augmented plane-wave method is used to calculate
Published online: electronic structure of L21-ordered Fe2MnAl Heusler alloy within WIEN2k code.
27 February 2017 Exchange correlation is treated using generalized gradient approximation which
gives the nearest values to experimental results of lattice constant. On doping
Ó Springer Science+Business Co at Fe site in Fe2MnAl in the series Fe2-xCoxMnAl, nearly 100% spin polar-
Media New York 2017 ization is realized for x = 0.5, 1 and 1.5 and half-metallic behavior is observed
with band gap of *0.5 eV in minority spin bands. Total magnetic moment
increases linearly with increase in value of x and follows the Slater–Pauling
curve. Trends of optical conductivity, real and imaginary parts of the dielectric
function, reflectivity, energy loss, refractive index, absorption and extinction
coefficient with increasing concentration of Co and with incident photon energy
point to possible use in solar cell devices and as shielding materials for elec-
tromagnetic radiation extending from visible to far UV range.

Introduction feature of half-metallic (HM) ferromagnetic materials
is that there is an energy gap in one of the sub-bands
Currently there is an intense focus on investigations with different directions of the electron spins with
of half metallicity observed in various types of respect to the magnetization vector in the electronic
materials such as oxides, sulfides and Heusler alloys spectrum at the Fermi energy level (EF). A crucial role
because of their possible applications in cutting edge is played by density functional theory (DFT) in the
technology based on spintronics [1–4]. Among the determination of appropriate elements and concen-
various possible materials, Heusler alloys are trations to achieve half metallicity in full- or half-
important due to the ease with which the electron Heusler alloys, thus allowing the modeling of prop-
density can be tuned to achieve a physical property of erties of several materials prior to their actual
interest through an appropriate choice of substitu- experimental synthesis/characterizations [5–9].
tional doping while retaining the essential structure. Experimental investigations of structural and
Moreover, these alloys have moderately high mag- magnetic properties of several Co- and Fe-based
netization and high Curie temperatures. The main Heusler alloys such as Fe2MnAl and Co2MnAl have

Address correspondence to E-mail: nlakshmi@mlsu.ac.in

DOI 10.1007/s10853-017-0918-8

0 Ry and 3000 k-mesh points were taken pounds [15.u. was set to -6. WIEN2k code has been used in (fcc) arrangement. Fourier expansion Gmax = 12 a. 0). 0 B x B 2. face-centered cubic cell with four atomic positions A tural.19 ± 0. each of the Fe the calculation of the electronic structure within the atoms has four Mn and four Al as first nearest full-potential linearized augmented plane-wave (FP. respectively. Non-spherical ternary Heusler alloys. 16]. within spheres were considered up to lmax = 10. In normal Heusler alloys. Fe. Curie temperature and spin charge and 0. 1/2).u. and the B and D sites are occupied by Mn and Al atoms. Co). are occupied by X atom while it is at A or B positions centrations. A or C positions in Co-substituted Fe2-xCoxMnAl at different con. whereas semi-rela- high-energy ball-milled Fe2MnAl showed exchange tivistic calculations were done for semicore valence bias behavior [10–12]. Mn com. The lattice parameters were determined RAM. in largest reciprocal lattice vector used in the plane- spite of the fact that the Mn atoms carry the largest wave expansion and cutoff distance for superposition moment in the ordered phase [13. Fe.u.-1.J Mater Sci (2017) 52:6800–6811 6801 been carried out previously by our group.0001e for electron magnetic moment. for Al. 1a. Exchange correlations have been observed that Fe2MnAl and Co2MnAl stabilize in L21. 3/4. There are four Al and four Mn atoms . Fe2MnAl has a normal Heusler alloy structure series with the general formula Fe2-xCoxMnAl. The ments. Because of the ease of chemical variability in magnitude of the largest vector in charge density Heusler alloys. 3/4) Heusler alloy [28–33]. Nano-sized core states (3d for Mn. Studies of Co2MnAl Heusler force have been taken as convergence criteria of the alloy and its thin-film surface made on different system. 1/4. Consequently. The Computational details Mn atoms at B site are surrounded by eight Fe as first nearest neighbors which forms a face-centered cubic In the present studies. is 15.05 a.. Structural properties pounds have larger magnetic moments than Ni. in the interstitial region. B (1/2. substrates such as GaAs. Ti. spin torque oscillator. The plane-wave cutoff the stoichiometric 2:1:1. In the completely ordered the Fe site starting with the parent Fe2MnAl to get a state. 1/4). Muffin tin (MT) sphere the ordered L21 (X2YZ) structure for Fe2MnAl also radius for Fe. For device applications such as for sampling in the irreducible part of the Brillouin shape memory alloy. Mn and Co was 2.05 a. In this way. etc. In general. we report result of studies of the types: normal (AlCu2Mn-type) and inverse (CuHg2 electronic structure. In the qua.0001 Ry for energy for self-consistent polarization [17–19]. Co). For example. Co has been chosen as doping element at in inverse Heusler alloys. Half metallicity and Curie Results and discussion temperature of Fe2YZ Heusler alloys mainly depend upon the Y site element. Full relativistic calculations were used for the moment and high Curie temperature. with Fm-3m space group as illustrated in Fig. It was LAPW) method. magnetic and optical properties Ti-type). neighbors. 1/2. Co.03 ± 0. 3p for Mn. it is possible to prepare mixed (qua. MgO. 0. magnetic Zone (BZ). have shown that states (3s. Fe atoms occupy the two equivalent crystallographic sites (designated as A and C). Au and Ag along with possible applications have been made by various authors [20–27]. magnetic and optical properties in Fe2MnAl (1/4. and stabilizes with small deviations of composition from 2. C (3/4. choice of a suitable element at the Y The unit cell of most full-Heusler alloys consists of a and Z sites results in achievement of desired struc. b. treated by using generalized gradient approximation or B2-ordered structures and possess high magnetic (GGA). and D (0.83 a. The saturation magnetization parameter RMT 9 Kmax was 7 where RMT is the in this alloy is strongly composition dependent and smallest of the MT sphere radius and Kmax is the decreases with the increase in Mn concentration. memory storage disk and magnetic head. MnO2.u. one of the four sites is mainly contribution to the potential and charge density occupied by two different kinds of neighboring ele. the energy ternary) Heusler alloys and depending on the heat threshold between the core and the valence states treatment one can obtain differently ordered com. 14]. Paduani et al. Heusler alloys are of two In this work. by energy and volume curve optimization process for based Heusler alloys are important due to high all calculations and a tolerance of 0.

B. the Fe sites. 1.and Ni-based full. To do this. The formation energy is Figure 2 Formation energy of Fe2-xCoxMnAl with variation of negative for Co substitution into all the four sites x. (A. b primitive cell. respectively. on doping Co into Fe2MnAl. [34] have recently calculated the enthalpy minimum in case of Co doped at A and C sites. we have also made calculations of formation energy (Eformation) by placing Co at each of the four available sites. C and D sites.e.. of formation at 0 K for Fe. . B.0. Co. as is evident from (0.5 and and optical properties of the intermediate alloys is 2. the value of formation energy is found to be Yin et al. ‘) sublattices. We have Co2MnAl show stable Heusler phases. where Co is replaced at A. Co. stability of different structures formed by the ering the substitution of Fe by Co at the A/C sites. it would preferentially Heusler alloys and have reported that Fe2MnAl and substitute into the A/C. Further. 1..0) has been examined. 0) and 4b (‘. C and D) through the following equation Eformation ¼ EFe2x Cox MnAl  ð2  xÞEFe  ðxÞECo  EMn  EAl ð1Þ In the above equation. EFe2x Cox MnAl represents the total energy per atom of the Fe2-xCoxMnAl unit cell.6802 J Mater Sci (2017) 52:6800–6811 Figure 1 Crystal structure of Fe2MnAl a conventional cell. i. Mn and Al unit cells in their bulk stable states. we have then replaced Fe atoms in a step size of 4 atoms by Co to obtain the series Fe2-xCoxMnAl for various values of x. EFe. The Fe atoms occupy the 8c showing that stable structures are formed on substi- (. . EMn and EAl are the total energy per atom of the pure Fe. Thus. magnetic obtain the series Fe2-xCoxMnAl (x = 0. ) sublattices. In this supercell. Al and Mn atoms occupy the 4a tution of Fe with Co. 0. 2. in which the ground state deviates Fe2MnAl. for each value of x. systematic substitution of Fe by Co in Fe2MnAl to A systematic variation in the structural.5. Fig. In the present thus confined the investigations of the series consid- study. we have made a expected on going from Fe2MnAl to Co2MnAl 2 9 2 9 2 supercell grid with 32 atoms in unit cell of Heusler alloys. ‘. ECo. relative to one another. respectively. However.

J Mater Sci (2017) 52:6800–6811 6803 from the homogeneous ferromagnetic to half-metallic highly ordered L21 structure.76 5.2 ð2Þ and 0.75 [43] -8376. the experimentally obtained value the intermixing of X and Y atoms resulting in B2 of the lattice constant for Fe2MnAl was used as a ordering as is normally reported in X2YZ Heusler starting point and then minimized for total energy for alloys [10]. can be larger as has equation of state (EOS): been observed by other researchers [35]. bulk modulus (B) of Fe2-xCoxMnAl X Co substitution sites Calculated lattice constant ao (Å) Reported lattice constant (Å) Eo (Ry) B (GPa) 0 5.96 195 D 5.22 161 C 5.72 – -8014. whereas experimental values.67 [33] 0. energy (E0) and bulk modulus (B) obtained for For Fe2MnAl. volume per formula unit is given by Muranghan reported for room temperature.82 Å for Fe2MnAl with B2-type structure obtained Heusler structure (space group F43 m).22 323 5.76 5. the calculated values are for a each value of x. Although a EðVÞ ¼ Eo small expansion can be expected at higher tempera- "  1þBp # tures due to thermal vibrations. 28] -7894. Moreover. the contribution is 1 V 1 V 1 þ BVo   þ  expected to be less than 1%.89 157 .58 244 D 5.0 A 5.63 – -8014. Bp is the pressure lattice parameters obtained by measurements at 35 derivative of the bulk modulus and V is the equilib. Table 1 Optimized lattice parameter (a0). [36] have reported an increase of 0.85 156 1.5 A 5. respectively.72 – -8014. after geometry optimization.89 157 C 5. ches well with the theoretical optimized lattice Optimized structure for FeCoMnAl shows a parameter reported by Belkhouane et al. minimum converged energy (E0).68 [39] -8135.27 260 D 5. The total energy as a function of the temperature of 0 K. the higher value of aexp ferromagnetic state. for all four sites.69 5.68 [41] -8376.77 -8135.89 260 D 5.68 Å and is of the quaternary LiMgPdSn-type 5. by our group using high-energy ball milling after [37.77 – -8256.68 [30.70 5. This is contradictory to the general trends observed that the most stable structure corresponds where lattice parameter obtained through GGA is to one in which Fe and Co are distributed over the A usually larger. which mat.86 144 C 5.67 – -8256.69 [42] -8376.62 Å. in Co2YGa.80 5. For example.5 A 5.96 197 B 5. Ti in the values of where B is the bulk modulus.67 – -8256.22 128 2. To optimize the lattice constant can mainly be attributed to disordering induced by for Fe2-xCoxMnAl. the Fe2-xCoxMnAl at zero pressure are listed in Table 1 calculated lattice constant (ao) is 5.76 [40] -8376.79 [37] -8135. and 300 K. 32] 5.26 254 B 5.58 194 B 5.70 5. Bp Bp  1 Vo Bp Vo Bp  1 Umetsu et al.4%.69 5.62 5.55 142 C 5.89 255 B 5. 38] have also studied the same alloy and have annealing.56 161 1. converged rium volume. As compared to ao obtained for the and C sites. The lattice constants (a0).76 – -8256. for Y = V.78 [38] -8135.0 A 5. Alijani et al.63 – -8014.82 [12. [30] but is change in the symmetry with a lattice constant value smaller than experimental lattice parameter (aexp) of of 5.

Experimentally they have to Co2MnAl. the density shifts toward the conduction band atom is larger than that of Fe atom. green for Co and cyan for Al). from neutron 323 to 197 GPa. Fe0. lattice parameter. blue for with variation in x and linear fitting. The lattice constants obtained by and cyan for Al DOS. converged energy and bulk modulus Fe2-xCoxMnAl (black line shows total DOS. Bulk modulus of L21- ordered Co2MnAl Heusler alloy is 197 GPa which Figure 4 shows total and partial density of states matches well with that reported by Ram et al. Jung et al. converged energy and the case of a-spins and is attributable to the highly variation in the bulk modulus with x are shown. the obtained a B2 structure for Co2MnAl [46]. indicative of half-metallic behavior. shows total DOS. On an increase in the value of x. Detailed analysis of DOS shows them for both structures are nearly the same and changes at the Fermi level when going from Fe2MnAl match with our results. lus decreases with an increase in the value of x from mental value obtained by Webster et al. With an increase in the value of x. 3. green for Co ena in this series.5MnAl and Co2MnAl in majority spin (a- erties of Co2Mn1-xFexAl for both L21 and B2 type of spin) and minority spin (b-spin) where black line structures in their study of order–disorder phenom.5MnAl. DOS is observed to shift toward the valence band in In Fig. red for Fe. and also experimental and theoretical optimized lattice parameters reported by Electronic and band structural calculations other researchers [40–44]. . FeCoMnAl. In the present series. bulk modu- MnAl is 5.6804 J Mater Sci (2017) 52:6800–6811 Optimized lattice constant obtained by us for Co2. decreases linearly. [42].5Co0. (DOS) for Fe2MnAl.70 Å which is comparable to the experi. [45] have determined the electronic prop.5Co1. Fe1. red for Fe. A contributing density of Co at the Fermi level. At higher values dance with Vegard’s law as the atomic radius of Co of x. the minimum converged energy Figure 4 Total and partial DOS with variation in the value of x in Figure 3 Lattice parameter. blue for Mn. Mn. The b- linear increase in the lattice parameter is observed spins show a band gap at the Fermi energy level with increase in the concentration of Co in accor. diffraction scattering.

3 eV at the X point. the Fe moment magnetic moment. 4a). metallic. N = 8 ? 9 ? density at EF.. while an energy (SPC) for full-Heusler alloys.e. Co and Mn contribute equally due to integer value of the magnetic moment is one of the hybridization of d electrons of Co and Mn in the a. 4c). it is seen The values of total and partial spin magnetic that the major contribution is from Fe d electrons with moments of Fe2-xCoxMnAl have been calculated only a small contribution from the d electrons of Mn based on Fe and Co concentrations and are summa- at EF. the moment spin and b-spin DOS show metallic behavior which is Mtotal is 4lB. either q: or q. moment Mtotal is 3lB.. i. 5. The a-spin conduction bands cross the Fermi calculated using Eq. As expected. (EF) are the a-spin and b-spin DOS at with high-spin polarization evidencing half-metallic the Fermi energy. The band gap is of the order of Spin magnetic moment *0. is equal to zero and the other is In the case of Fe2MnAl (Fig.0). i. at the Fermi energy of total magnetic moment per formula unit since an level. Co and the total magnetic energy. Fig.6 eV is observed at the Fermi energy moment per unit cell in multiples of the Bohr mag- level in the b-spin band resulting in half metallicity netron (lB) is obtained as follows: due to 100% spin polarization. tion is more than that of Co-Mn and so with an lowing expression: increase in the Co content. For FeCoMnAl (x = 1).e. energy (EF). Here. Co and Mn show zero Co atoms.e.4 eV is observed at the Fermi energy level in the b. these alloys is also corroborated by the integer values As in the case of FeCoMnAl. 4c. The obtained values of magnetic In the case of FeCoMnAl (Fig. Fe. due to contribution of Al is negligible due to its almost zero antiparallel alignment of d electrons. near conduction band crossing Fermi energy in However. the *0. From the partial contributions to the DOS.. Co has Figure 6 shows that there is a linear increase in the a large contribution in b-spin bands at the Fermi magnetic moment of Mn. then the electrons at EF are fully spin metallic behavior in the a-spin. 4e). by which the magnetic band gap of 0. The values of spin polarization P have been spin. 4. for In the DOS of Co2MnAl (Fig. characteristics of HM ferromagnets. while a band gap of polarized (i. the obtained a. the DOS shows moment are consistent with the Slater–Pauling curve metallic behavior in the a-spin band.e. 5. the DOS shows nonzero. level for the b-spin bands at all bands points as is evident from Fig. for x [ 1. in Fe. ferromagnetic behavior in these alloys. In the total moment. spin bands. The half-metallic ferromagnetic nature of in good agreement with band structure calculations. the is observed that there is equal contribution to the interaction between 3d electron of Fe and 3d electrons density from Co to Mn in the a-spin band at the of Mn is in opposite directions.J Mater Sci (2017) 52:6800–6811 6805 and shows band gap at the Fermi level in b-spins q: (EF) and q. 5) Mtotal ¼ N  24 ð4Þ which show that both the valence and conduction where Mtotal denotes the total magnetic moment and bands meet at the C and K point in a-spin at the Fermi N denotes total valence electrons in the unit cell. N = (2 9 8) ? 7 ? 3 = 26. N = (2 9 9) ? 7 ? 3 = 28. while in the b-spin.e. it moment Mtotal will be 2lB using Eq.5 eV is observed at C point at EF. rized in Table 2. and therefore. This also matches with band structure calculations (indicated in Fig. 3 and are listed in Table 2 for level. on a predominance of P¼ ð3Þ Co (i. An energy gap of 0. there is first an increase in the moment at Fe which To find out the half metallicity.. P = 100%) and is also called half 0. From Fig. i. the electron spin then decreases. at first there is an increase q " ð EF Þ  q # ð EF Þ in the moment at Fe. While Fe has large density. the magnetic moment is negative and small in value compared to Mn and of Fe2MnAl increases when Fe atoms are replaced by Co.. the Co-Mn hybridization is now q " ð EF Þ þ q # ð EF Þ . in the conduction band. the Fe Fermi level with hybridization between d electrons of moment is negative and small. a band gap of for Fe2MnAl. This is because the Fe-Co hybridiza- polarization (P) was calculated at EF using the fol. while there is an energy gap around the Fermi Fe2-xCoxMnAl. for values of x = 1 (inset of Fig.5 eV at the C point and *0. 6). Similarly. In the b-spin band. If any one of the electron density. However. the Co and Mn. However. 7 ? 3 = 27.5 eV is found in b-spin moment with increase in the concentration of Co.. In Fe2MnAl. Co2MnAl.

6806 J Mater Sci (2017) 52:6800–6811 Figure 5 a-spin (red lines) and b-spin (blue lines) bands of Fe2MnAl. . FeCoMnAl and Co2MnAl.

magnetic moment of Co2MnAl alloys changes from 2.5Co1. energy loss L(x).16 2. reflectivity R(x).01 1.14 75 large enough to make its effect felt on the net mag. In case of A2-type disordered structure. Peaks of interband .00 [37] 3.00 3.50 – 2.07 99 Fe0.00 2.00 [32] 2. The reported magnetic moment of Co2MnAl is 4.02 -0.06 -0. the transition metal atoms.03 [43] 4.01 – -0.14 2. Co.23 2.65 -0.04 -0.50 1.56 – 2. respectively).58 -0.00 73 Fe1. Mn and the IR range was observed for all alloys. 7a–h. The results for optical conduc- tivity r(x). comparison to Co and Fe atoms occupy the B sites.5MnAl 2.29 -0.08 99 Co2MnAl 4. e1(x) and e2(x).05 -0. In this section. Degree of ordering is also important and leads to variation in magnetic moments.02lB. the main group atoms (Al) occupy the D magnetic moment due to the ferromagnetic coupling sites.36 -0.81 -0. total magnetic moment and spin polarization Sample SPC Magnetic moment Spin polarization (lB) P (%) Reported Total Co Fe Mn Al Interstitial (lB) (lB) (lB) (lB) (lB) (lB) (lB) Fe2MnAl 2.44 -0. represented by both of the Co atoms with Mn atoms (at the B site which Co and Fe.03 100 FeCoMnAl 3. absorption coefficient I(x).e. the optical properties of the Fe2-xCoxMnAl (x = 0–2) series are discussed. real and imaginary parts of the dielectric function (i.00lB to 5. For example. occupy the A and/or C sites.00 0.50 0.5MnAl 3.50 – 3. Özdo- ğan et al. Optical properties For a complete characterization from the materials application point of view. The main Al moments with value of x in Fe2-xCoxMnAl.03lB for L21 structure and 4. Fe moment in features of the optical absorption spectra are the high inset.01 0. it is interesting to also explore the optical properties.J Mater Sci (2017) 52:6800–6811 6807 Table 2 Calculation of partial.27 2.34lB due to antiferromagnetic ordering [44].00 4. have reported the effect of ordering/dis- ordering on the magnetic moment and half-metallic properties in Co2MnAl full-Heusler compound. netic moment at the Fe site which thus shows a The increasing hybridization between Co–Co atoms decrease since moments on Fe and Mn are aligned (at the A/C sites which are second nearest neighbors opposite to each other (ferrimagnetically aligned). level of interband absorption. 4. refractive index n(x) and extinction coefficient K(x) for the series Fe2-xCoxMnAl are provided in Fig.5 Co0.04lB for B2-type structure..35 -0. In to each other) and also an enhancement of the total this series. and the Mn are first nearest neighbor to Co) thus results in an atoms which have relatively less valence electrons in overall increase in the value of magnetization of the alloy on increase in the concentration of Co.28 -0. An anomalous behavior of the optical properties in Figure 6 Total magnetic moment and individual Fe.

On comparing the reflectivity and energy loss low-energy gaps in the band spectra of the alloys. for UV ener- energy in Fig. b reflectivity. absorption are observed in the whole spectral range. h extinction coefficient with respect to incident photon energy. Overall. 7b indicates that all samples show a gies.e. 7g with energy. g refractive index. with the increase in concentration of with loss of energy into the medium. e1(x). is in two more peaks in the ultraviolet region. Refractive . e real part of dielectric function. there are two peaks with lesser intensities The peaks at *2. d absorption coefficient.. Fig. Optical conductivity graph in Fig. energy loss peaks shift toward the lower samples is shown in Fig. in which energy loss is maximum. Trend of the Co) which shows that contribution from Fe to optical real and imaginary parts of the dielectric function activity is more than Co... Refractive index n(x) of all However. 7c) and absorption coefficient ment with DOS which show no occupancy of electron I(x) (Fig. a optical conductivity. 7e. 7e shows that while energy absorption is the incident photon energies for all values of x. Also. curves. i.6808 J Mater Sci (2017) 52:6800–6811 Figure 7 Calculated optical parameters. These results are in good agree- energy loss L(x) (Fig. it is The trend of reflectivity R(x) as function of photon also negligible for higher energies. Maximum energy photon energy increases in the UV region initially loss occurs in the range of 11–12 eV in the UV region. we observe that reflectivity suddenly goes Interband absorption bands are found in the visible down to a minimum value at the same energy point and ultraviolet ranges. Since e1(x) is indicative of absorption of ener- the optical conductivity decreases with increase in gies. There is a slight but systematic function that is related to polarization and anomalous decrease in the conductivity with increase in the dispersion. 7a shows that The complex dielectric function is described as peaks of all samples are in the energy range of 2–3 eV eðxÞ ¼ e1 ðxÞ þ ie2 ðxÞ ð5Þ implying that all samples are optically conductive in the visible region and thus have potential for solar here e1 ðxÞ is the real part of the complex dielectric cell applications. indicating major peak at 2–3 eV in the visible light region and the point of transition from metallic to dielectric. energy side with increase in the values of x in this The peaks in the IR range indicate the existence of series.e. In the UV region (between 7 with the incident photon energy is shown in Fig. Trends of the visible region. and 10 eV). f. the point of transition of e1(x).5 eV in the reflectivity spectrum also than in the visible region with a systematic shift to correspond to the minimum value of the absorption lower energies with increasing content of Co. f imaginary part of dielectric function. The reflectivity decreases as the incident incident photon energy increases. and increases after 7 eV. minimum for the visible range for these samples. i. c energy loss.e. 7d) with the incident photon energy show density in the conduction band beyond 3 eV for all that absorption coefficient and energy loss increase as values of x. and e2 ðxÞ is the imaginary part associated value of x (i.

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