Physica B 652 (2023) 414650

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Physica B: Condensed Matter

journal homepage: www.elsevier.com/locate/physb

Computational study of switching properties in Mn and transition metal

co-doped BFO
Muhammad Tariq a, *, Amiruddin Shaari a, Kashif Chaudhary b, Rashid Ahmed c,
Muhammad Arif Jalil a, Fairuz Dyana Ismail a
a
Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Johor Bahru 81310, Malaysia
b
Department of Physics, COMSATS University Islamabad, Lahore Campus, Raiwind Road, Lahore, Pakistan
c
Centre for High Energy Physics, University of the Punjab Quaid-e-Azam Campus, University of the Punjab, Lahore, Pakistan

A R T I C L E I N F O A B S T R A C T

Keywords: The coupling between electric polarization and magnetization in single-phase bismuth ferrite BiFeO3 (BFO) has a
Multiferroic potential for low-power devices. To improve the switching ability of bismuth ferrite, the effect of lanthanum (La)
Spin polarization at A-site, and manganese (Mn) at B-site as mono- and co-dopants on spin electronic properties, spin polarization,
Linear edelstein effect
and spin magnetic properties of Bi0.75La 0.25Fe0.75Mn0.25O3 in cubic phase have been explored by using the first
Spin current and charge current density
principles. An upsurge in the density of states is detected in the inclusion of Mn and La atoms, which modify the
band gap in the spin-down state. Enhancement in the magnetic moment is observed on doping of Mn and La
atoms in BFO as mono- and co-dopant due to the combined involvement of these impurities to terminate the
cycloidal spin structure and activate the hidden spin. The switching properties such as linear Edelstein effect and
spin polarization of co-doped BFO material enhanced to 1.612 × 10− 9 m/V and 100% respectively whereas the
high value of 2.161 × 10− 11 (A/m2) spin current density, 3.600 × 10− 2 (Sm− 1) conductivity, and 9.200 × 10− 11
(A/m2) charge current density have been detected in La-doped system.

1. Introduction multiferroic is divided into two types based on switching characteristics.

Type I of multiferroics in which ferroelectricity and magnetism can be
The electronic memory, sensors, and spintronic devices faced poor switched independently but partially overlap. They show ferroelectric
efficiency due to weak interface connectivity of composite materials polarization (10–100) μC/cm2 at higher temperatures such as BiMnO3,
such as limited energy and speed of wave propagation in magnetic RNiO3, and YMnO3 [3]. Unfortunately, these materials demonstrate a
domain walls creating phase noise while low values of tunneling weak coupling between magnetism and ferroelectricity [4]. So, they are
magnetoresistance (TMR) decrease the spin to charge conversion ability not favourable materials for spintronics with low switching energy. On
[1]. Moreover, composite materials need a driving source to exchange the contrary, Type-II multiferroics have a strong coupling between
electromagnetic energies and create the heat-dissipating factor. So, this magnetism and ferroelectricity. However, these materials establish a
factor becomes a hindrance in composite materials for low switching weak polarization of order 10− 2 μC/cm2 [5] which is also not suitable
energy with the efficient performance of spintronic and memory for the ferroelectric switching mechanism. A distinct class of multi­
devices. ferroics is single-phase oxides multiferroics such as bismuth compounds.
A class of material is multiferroic which develops coupling among They show high ferroelectricity at room temperature [6]. In these
structural, electrical, and magnetic order parameters during switching compounds, 6s2 lone pair electrons of Bi+3 induce the ferroelectricity,
phenomena and contains multifunctional switching characteristics. The and 3d5 electrons of Fe+3 provide the magnetism [7]. Among all the
ferroelectric polarization of multiferroic can be controlled by a magnetic bismuth compounds, BiFeO3 (BFO) is a versatile multiferroic material
field and spin polarization with the help of an electric field [2]. Such due to its magnetoelectric (ME) behaviour at room temperature.
exchange magnetoelectric responses of multiferroic make their partic­ BFO materials have been worth billions of dollars due to their wide
ular importance in low switching future technologies. Generally, use in technologies such as industry, low-switching memory devices,

* Corresponding author.
E-mail address: tariq1981@graduate.utm.my (M. Tariq).

https://doi.org/10.1016/j.physb.2023.414650
Received 3 July 2022; Received in revised form 16 December 2022; Accepted 6 January 2023
Available online 11 January 2023
0921-4526/© 2023 Elsevier B.V. All rights reserved.
M. Tariq et al. Physica B: Condensed Matter 652 (2023) 414650

Fig. 1. (a) Cubic unit cell BFO (b) 2 × 2 × 1 Mn-doped supercell of BFO (c) 2 × 2 × 1 La-doped supercell of BFO (d) 2 × 2 × 1 La and Mn co-doped supercell of BFO.

sensors, and spintronic devices. Therefore, it has drawn much attention improves magnetoelectric properties by altering the spin cycloid struc­
from researchers due to its diverse switching characteristics in recent ture of BFO [26]. The merger of the La atom in the presence of metal ions
years [8–13]. It is a distorted perovskite structure whose ferroelectric produces an interaction between 4f electrons of La and 3 d electrons of
Curie temperature is 1103 K and it shows a G-type antiferromagnetic Fe which can significantly upsurge the spin polarization and change the
Néel transition temperature at 643 K [14]. The BFO demonstrates a ferroelectric response of BFO [27,28]. Transition metal manganese (Mn)
strong coupling between spontaneous electric polarization and magnetic is preferred for the Fe-site of BFO which can increase magnetization. It is
order [8]. already proved theoretically that 4s and 3 d electrons of Mn produced
BFO has much potential to improve low-power memory and spin­ energy states at the Fermi level. The strong exchange interaction pro­
tronic devices due to its magnetoelectric coupling at room temperature. duced several spin-up and spin-down 3 d splitting band electrons and
But its large band gap of 3.6 eV spin-up channel and 1.6 eV spin-down gained parallel orientation which is the origin of the ferromagnetic
channel, weak magnetic moment 0.1 μB , and high ferroelectric polari­ moment [29–31]. After doping La at Bi-site and Mn at Fe-site as mono-
zation (90–95) μC/cm2 [15] limited its practical application in designing and co-dopants, significant variations have been detected and described
multifunctional spintronic, and memory devices. Nowadays, it is a big in the ongoing sections.
necessity to improve the properties of BFO material. The manuscript has the following layout in which computational
For this purpose, the doping impurities in BFO structure at Bi-site, Fe- details are elaborated in Section 2 while electronic, magnetic, dielectric,
site, or Bi–Fe sites [14] have introduced tuning its magnetoelectric and interface properties of pure and doped BFO systems are discussed in
switching ability. The A-site inclusion plays a big role in enhancing Section 3. The last Section concludes all results.
ferroelectric polarization by improving the ferroelectric response of BFO
[16–18]. The ferroelectric polarization is very closely interlinked with 2. Computational details
the spin magnetic moment as described by the Dzyloshinskii-Moriya
coupling theory [19,20]. The cycloid order in BFO can be changed by The DFT study was carried out using on-the-fly generated (OTFG)
B-site doping which significantly improves the magnetic properties. So, ultra-soft pseudopotential in Cambridge Serial Total Energy Package
we conclude that trivalent rare-earth ions doping at the A-site in BFO (CASTEP). The Perdew-Burke Erzenhoff and USP functions have been
upsurge the magnetoelectric characteristics, and the doping of transition applied with plane-wave pseudopotential methodology. It provides a
metals at the Fe-site improves its magnetic behaviour [21]. Recent time-saving plane-wave pseudopotential approach [32]. The
research has proved that co-doping as La and Sr dopants tune the anti­ Kohn-Sham equations are applied to discover the effect of co-doping (La,
ferromagnetic ordering in BFO [22]. Therefore, co-doping makes BFO Mn) BFO on their structural, electronic, and magnetic properties.
technically more feasible for applications. Generalized gradient approximation (GGA-PBE) is used as an
BFO has three different phases such as cubic, rhombohedral and exchange-correlational function for insight into the correlational
hexagonal structures [8,23–25]. According to our best knowledge, the behaviour of d localized orbitals. The electron-ion interaction response
effects of dopants on magnetoelectric properties of the cubic BFO phase [33] is handled through pseudopotential theory.
are not tested yet theoretically. The cubic phase structure is asymmetric, The cubic structure of BFO with a single formula unit has five atoms
so it is a model material for device application. The inspiration for our in which Wyckoff atomic positions are (0, 0, 0), (0.5, 0.5, 0.5), and (0.5,
research is the DFT study of electronic, dielectric, and magnetic prop­ 0.5, 0) for Bi, Fe, and O respectively. The Bi atom with six coordinates
erties in pure and doped cases to explore interface behaviour among positioned at the corner, Fe with twelve coordinates is body-centred,
structural, electrical, dielectric, and magnetic order parameters. and O with two coordinates is face-centred. The optimized lattice con­
In this work, lanthanum (La) is chosen for the A-site of BFO which stants are used to develop a (2 × 2 × 1) supercell. The structural,

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M. Tariq et al. Physica B: Condensed Matter 652 (2023) 414650

Table 1 energy became less than 0.03 eV/Å and 10− 5 eV respectively [34].
Ionic radii of host elements and doping impurities. Medium quality was selected for calculations in CASTEP for the
Host Ionic radius Doping impurity Ionic radius Difference (%) co-doped BFO system to fulfil minimal requirements of precise calcu­
Bi (+3) 1.03 La (+)3 1.032 0.2 lations. The value of cut-off energy of 489 eV was used for geometry
Fe (+3) 0.55 Mn (+2) 0.670 12 optimization of the unit cell whereas, 1 × 10− 6 self-consistent-field
(SCF) accuracy was used to optimize unit cell. The band gap, the total
partial density of states (PDOS), electronic and magnetic properties were
electronic, and magnetic calculations of pure and (La, Mn) co-doped
investigated for pure, (La, Mn) mono- and co-doped cubic BFO structure
BFO were carried out on supercells of 2×2x1 cubic structures to avoid
with described default settings of medium quality.
boundary defects. The unit cell of cubic BFO (c-BFO) and (2 × 2 × 1) c-
The Goldschmidt tolerance criterion has been applied by using the
BFO supercell is shown in Fig. (1).
following formulas [35] to check that doping impurity La and Mn will
The cubic supercell was optimized by relaxing atoms gradually to­
not collapse the perovskite structure of BFO.
wards a stable state until Hellman Feynman forces and convergence

Fig. 2. Spin polarized band structure of (a) pure BFO (spin-down), (b) pure BFO (spin-up) (c) Mn doped (spin-down), (d) Mn doped (spin-up), (e) LaMn co-doped
(spin-down), (f) LaMn co-doped (spin-up), The horizontal blue line in spin down and red line in spin up indicates that the Fermi level is set at zero.

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M. Tariq et al. Physica B: Condensed Matter 652 (2023) 414650

Fig. 3. Density of states and partial density of states for (a, b) pure BFO, (c, d) Mn doped, and (e, f) LaMn co-doped BFO with projected orbitals (s, p, d, f orbitals).
The Fermi level is shifted at zero energy which is shown by green dashed line.

R + RA Ionic radius percentage difference should be less than 30% [39].

τ = √̅̅̅̅̅o ) (1)
2( Ro + RB Positive difference (<30%) preserves the crystal symmetry, and nega­
tive difference causes an increase in lattice constant [40]. The percentile
here Ro, RA, and RB are ionic radii of O, A-site element, and B-site difference in ionic radii among doping impurities and host element
element respectively. The Goldschmidt tolerance factor for mono- and directly affect the lattice constant of the supercell, and these structural
co-doped cubic BFO structure was observed between 0.8 and 0.9 which variations have an impact on the electronic and magnetic properties.
shows the cubic perovskite structure of doped BFO. For the ideal
perovskite phase, the tolerance factor should be one. The electronic and 3.2. Switching properties
magnetic properties are linked directly with the valence electrons of the
materials, so all calculations have been carried out at the valence elec­ BFO plays a sandwich-type role between spin-orbit coupling material
trons of anions and cations with the following valence electronic and nano-magnet in advanced RAM technology [41]. Generally, the
configuration.: electric field can be applied with voltage (30 mV) across the BFO ma­
terial with an area (Ame = 1 × 10− 16 m2) and thickness (t) < 10 nm [42].
Bi: 5d10 6s2 6p3 The BFO material builds the magnetic field on the nano-magnet, which
La: 5s2 5p6 5d1 6s2 switches the nano-magnet [43]. Magnetic field exerted (MBFO) by BFO
Fe: 3d6 4s2 system on the nano-magnet can be calculated by using this equation (M
Mn: 3d5 4s2 VISHE
BFO) = α t [44], here (VISHE) spin hall effect voltage and t is the
O: 2s2 2p4
thickness of BFO while magneto electric coupling coefficient (α) can be
calculated with equation (α)E = ∂∂M E [4].
3. Results and discussion
BFO plays a sandwich-type role in the field of spin-orbit coupling and
magneto-electric response. BFO switched spin-orbit coupling material
3.1. Structural properties
with the help of spin-to-charge conversion via the spin-orbit coupling
idea that was induced by the inverse Rashbha Edelstein effect (IREE) and
Geometry optimization was performed to reduce the external stress.
inverse spin Hall effect (ISHE) [45]. Consequently, the switching
After this, most optimized lattice constant (a = b = c = 3.842 Å) for cubic
mechanism of BFO primarily depends on five factors (i) spin-polarized
pure BFO has been obtained which is in good agreement with theoret­
electronic band structure, (ii) spin magnetic moment, (iii) spin polari­
ically and experimentally achieved lattice constants 3.920 Å [36], 3.750
zation, (iv) spin current density, and (v) spin to charge current density
Å [37], 3.990 Å [38]. This structural agreement leads us towards
[46].
confirmation of appropriate method.
The change in lattice constant has been observed after doping of La
3.2.1. Spin polarized electronic band structure
and Mn impurities. The changed lattice constants as 3.852 Å, 3.980 Å,
The spin density at the Fermi level for exchange current is a
and 3.860 Å, and their percentile difference concerning pure BFO lattice
component of magneto-electric switching [47], which identifies with
constant (3.842 Å) are − 1.07%, − 13.8%, − 1.8%, with corresponding
spin-polarized band structure calculations. These electronic properties
impurities Mn, LaMn, La, respectively. These changes are attributed to
are deeply related to electrons shifting from the valence band (VB) to the
the difference between doping impurities and host ionic radii and are
conduction band (CB) in the switching mechanism [48]. The significant
given in Table 1.
details of electronic properties of a material are gained from band

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M. Tariq et al. Physica B: Condensed Matter 652 (2023) 414650

Table 2
Effect of mono- and co-doping on magnetic properties of BFO in Bi, Fe, and O of the individual atom and net magnetic moment (Total), volume magnetization (M),
magnetoelectric coupling coefficient (α), exerted magnetic field (B) by BFO to switch the nano-magnet and reported value of B (Rep. B).
Material Bi O (μB ) Fe (μB ) Total (μB ) M (MA/cm) α (sec m− 1) B (T) Rep. B (T)
(μB )
7
Pure 0.040 0.110 2.341 2.491 4 8.37 × 10− 0.08 0.06 [55]
6
Mn-doped 0.060 0.111 3.530 3.701 6.2 1.29 × 10− 0.12 –
6
La-doped 0.040 0.125 2.730 2.895 4.8 1.00 × 10− 0.10 –
6
LaMn co-doped 0.073 0.117 3.260 3.450 5.9 1.23 × 10− 0.12 –

structure, density of states (DOS) and partial density of states (PDOS). pair electrons of Bi atoms contribute predominantly towards electrical
The difference between valence band edge (VBE) and conduction band properties and half metal behaviour of Bi, making Bi suitable for low
edge (CBE) develops an energy band gap (Eg), while PDOS is the switching of magneto-electric memory applications and spintronic de­
consequence of the hybridization of energy states of each atom and their vices. The co-doping in BFO shifts the Fermi level downwards. PDOS
compound effect appears in the form of DOS [49]. The spin polarized illustrates that p- and d-states have a maximum contribution on both
band structures of pure BFO and doped BFO are calculated as shown in sides of the Fermi level.
Fig. (2). As demonstrated in Fig. 3(f), the partial density of states (PDOS)
There is no band gap in the spin-up channel of pure BFO, while an shows an increase in energy states in conduction as well as valence band
indirect band gap of 1.17 eV has been observed in the spin-down state as on the addition of Mn- and La-dopant in the BFO host structure. The host
shown in Fig. 2 (a and b). The conduction band edge (CBE) lies at F point (Bi, Fe) and dopant elements (La, Mn) have different energy states in the
while valence band edge (VBE) is at Z point which shows indirect band same regions, so this addition enhanced the number of states and charge
gap nature in the spin-down channel. So, the cubic phase of BFO is a carriers. The Mn and La make a variation in bond length d Fe–O due to
half-metallic nature with a Fermi level that lies inside the conduction their different atomic radii as compared to the host element. The bond
band [50]. length d Fe–O has a direct relation with electron bandwidth X.Mathe­
The band gap of 0.92 eV with Mn-doped BFO has been observed in matically, the band gap Eg is inversely proportional to one-electron
spin-down channels, which is smaller than pure BFO. The Mn doping bandwidth and given as Eg = ∇ − X, where ∇ is invariant charge-
impurity slightly pushes the Fermi level towards the valence band transfer energy [52].
shown in Fig. 2(c). This reduction in band gap is attributed to So, Mn- co-doped BFO is compatible material at the switching whose
enhancement in lattice constant (3.852 Å) after introducing the Mn at spin-up channel is conductive, and the spin-down is a semiconductor.
the Fe-site of pure BFO. The nature of the band gap has been changed Such material is a potential material for switching in spintronic like
from indirect to direct band gap and lies at high symmetry Z point. The La0.7Sr0.3MnO3 compound [53].
Fermi level position and band structure difference of doping impurity
Mn in BFO may be occurred due to different atomic radii such as Mn 3.2.2. Spin magnetic moment
(ionic radius 0.671 Å) impurity than host element Fe. The spin magnetic moment of pure and doped BFO has been delib­
The structural variation impact has appeared again in the band gap erated and listed in Table 2. The net spin magnetic moment 2.491 μB is
of the co-doped system shown in Fig. 2(e). In the case of La and Mn co- detected in pure BFO cubic phase, which is in good agreement with
doping, a direct band gap of 0.481 eV has been estimated at the Z point reported values of 2.840 μB [54]. An increase in the magnetic moment
as shown in Fig. 2(e) in which the Fermi level shifts between the con­ (μB ) is detected in inclusion of Mn and La atoms and the net magnetic
duction and valence band. This huge fall in band gap is attributed to a moment of the mono-doped system changed 3.701 μB and 2.960 μB for
boost in lattice constant (3.980 Å) after introducing La at Bi-site while Mn- and La-doped systems respectively.
Mn at the Fe-site of pure BFO. As, Mn is mixed at the Fe-site of BFO, it enhances exchange in­
The band gap reduction in all mono- and co-doped BFO systems in teractions among Fe atoms and disturbed the cycloidal spin structure.
spin-down channel show the continuity among our results which shows So, alteration in the cycloidal spin structure can develop high magnetic
an increment in lattice constant causes the decrement of the band gap. moment. Furthermore, this, overall improvement in magnetization may
The lattice constants are inversely proportional to interatomic distances be attributed to the different number of d–electrons of Mn as compared
of crystal structure [51]. Reduced interatomic distances significantly to d–electrons of Fe. Besides, the spatial and magneto-crystalline
enhanced binding forces between parent atoms and their valence elec­ anisotropy can play a role to improves the magnetic moment after
tron, which demands more energy to break the tight binding of electrons doping Mn in pure BFO. Hence, Mn atom unlocked the spin blockage of
and atoms and shift them into the conduction band. So, the band gap has each element of BFO as shown in Table 2 and its net magnetic moment
an inverse relation with interatomic distance. Furthermore, the change 3.761 μB is in good agreement with reported value [56].
in band gap nature and the Fermi level position may be occurred due to The lattice distortion occurred by mixing of La at A-site due to dif­
the presence of 3d states of transition metal Mn. ference in the atomic radii of host and dopants elements which leads to
The alteration in the band gap may be attributed to the hybridization the enhance in the octahedral tilt and changes the Fe − O − Fe bond
among 6p (Bi), 3d (Fe), and 2p (O) orbitals as shown in Fig. 3 (b, d, f). In angle. Subsequently, La atom sums up magnetic such sub-lattices which
DOS of Mn doped BFO, two distinguished band gaps in the valence band are matched with magnetic sub-lattices of Fe and improves overall
(-8eV to − 10 eV and-11 eV to − 18 eV) are observed as shown in Fig. 3 magnetic moment due to magnetic coupling of these sub-lattices.
(c). Whereas only one band gap is identified in the range 5.0 eV–8 eV in In case of La and Mn co-doping, the net magnetic moment 3.516 μB is
the spin-down channel, there is a clear gap band, whereas a large improved due to La and Mn mutual participation to changed the
number of electrons are present at the Fermi level in the spin-up chan­ cycloidal spin structure and activate the hidden spin of Fe (from 2.341
nel. Fig. 3(d) shows that p and d states have a major contribution to μB to 3.260 μB ), O (from 0.110 μB to 0.117 μB ), Bi (from 0.040 μB to
developing half-metallic behaviour in Mn doped BFO. 0.073 μB ) as listed in Table 2.
In the case of co-doping of Mn and La, the band gap reduces from Table 2 also reveals that magnetization, magnetic field exerted by
1.170 eV to 0.481 eV, and Fig. 3(f) illustrates that PDOS enhances BFO system on the nano-magnet and magneto electric coupling coeffi­
valence and conduction band states. PDOS shows that near Fermi level s- cient are maximum value in case of Mn doped and co-doped BFO system
and p-states are predominant and have maximum contribution 6s2 lone and is greater than reported value [55,57].

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M. Tariq et al. Physica B: Condensed Matter 652 (2023) 414650

Table 3 Table 4
The calculated density of states in majority (ρ↑ ) and minority (ρ↓ ) at Fermi level, Calculated d.c conductivity σd.c , and spin current density<S> for pure and
% spin polarization (Ps ), and Linear Edelstein effect (χ E ) for pure, mono- and co- doped BFO.
doped BFO. Material σdc (Sm− 1) <S> (A/m2)
Material ρ↓ ρ↓ Ps (χ E ) m/V − 3 12
Pure BFO 7.61 × 10 4.53 × 10−
3 14
Pure BFO 1.520 8.131 68.410 1.141 × 10 − 9 Mn doped BFO 3.90 × 10− 2.48 × 10−
2 11
Mn doped BFO 1.621 3.94 0 41.720 6.561 × 10− 9 La doped BFO 3.60 × 10− 2.16 × 10−
3 12
La doped BFO 1.970 7.910 60.121 1.000 × 10− 9 LaMn co-doped BFO 4.81 × 10− 3.01 × 10−
9
LaMn co-doped BFO 2.080 0 100 1.612 × 10−

The high spin polarization 100% and linear Edelstein effect 1.162 × 10− 9 m/V is
observed in LaMn doped BFO system as compare to pure BFO material.

Fig. 5. Plot of spin current density and conductivity for pure, mono- and co-
doped BFO.

polarization as listed in Table 3.

3.2.3. Conductivity and spin current density

Spin current density can be easily calculated with equation < s >=
Fig. 4. The real (a) and imaginary (b) part of conductivity as a function of Ps σ
[61] where, σ (unit Sm− 1), < s > (SI unit Am− 2), χ E (SI unit m/V) are
frequency for pure, mono-and co-doped BFO. (χ E )
the conductivity, current density and material dependent linear
Linear Edelstein effect and Spin Polarization: response of the Edelstein effect respectively. The conductivity of
In switching scenario, one prominent effect which leads towards mono-doped and co-doped BFO has been deliberated by using equation
spin-orbit coupling, is Edelstein effect. It induces magnetization in ma­ σ (ω) = ε0 ε2 ω [65], and integrated in Fig. 4(a, b). Where, ε0 , ε2 and ω is
terial by applying electric field [58]. We have already proved in above permittivity constant for free imaginary part of dielectric constant and
section that pure and doped BFO are half metal magnetic materials. angular frequency.
Before calculation of Edelstein effect, we consider that there will always The calculated conductivity shows the electrical conduction mech­
be a Fermi surface which realize us to manipulate the magnetization anism of ferroelectric materials. At zero frequency, the conductivity
with a current, and consequently, it allows us to regenerate the relation does not depend upon frequency which shows d. c conductivity and this
for the Edelstein effect [59]. For this purpose, the Kubo linear response may be attributed to existence of free charge carriers. The d. c conduc­
theory gives qualitative approach of Edelstein effect [60] and develops a tivity of pure cubic phase BFO is 7.610 × 10− 3 Sm− 1 which is greater
relationship between spin polarization and applied electric field such as than the reported value of rhombohedral BFO phase 3.92 × 10− 10 Sm− 1
[66] which shows the metallic nature of cubic phase. Fig. 4(a) illustrates
(χ E ) = PES . Where (χ E ), PS and E are Linear Edelstein effect, spin polar­
that maximum d. c conductivity 3.6 × 10− 2 Sm− 1 has been calculated for
ization and applied electric field respectively [61,62].
La doped BFO due to the metallic behaviour of dopant element. These
Spin polarization Ps is a major property of half metal, in which dif­
results show the continuity with band structure and PDOS in which p
ference in number of spin up and spin down electrons permits Fermi
states are present at fermi level to enhance conductivity after doping La
surface for spin injection and detection current and this behaviour is
impurity and low value identified in Mn-doped BFO which might be
more useful for switching in spintronic devices [63]. On the basis of
happened due to interface polarization at low frequency.
these difference, spin polarization can be calculated with the help of
The increase in d. c conductivity of all La-doped and co-doped BFO
total density of states (DOS) using following equation [29].
have been observed. The presence of oxygen vacancies in BFO usually
Ps =
ρ↑ − ρ↓
(2) gives a high conductivity due to short-range hopping motion and long-
ρ↑ + ρ↓ range movement of oxygen vacancies [66]. Theoretical studies of the
ions transportation in perovskite oxides give us a theoretical background
where, ρ↑ is majority DOS and,ρ↓ minority DOS at Fermi level. Fig. 3(a, of conductivity which shows that 1 eV activation energy is required for
c, e) illustrates that spin up channel has more DOS of spin down channel oxygen migration (1eV) as compared to activation energy (4eV) for
in LaMn co-doped BFO system which gives maximum share to develop A-site ions migration. The oxygen vacancies are dominant traveling
spin polarized Fermi surface for switching. Linear Edelstein effect (χ E ) = defects in BFO [66] the disturbance of oxygen vacancies with doping
Ps
with electric field E = 6x10 8 V/m [64] is calibrated using spin impurity directly affect conductivity of BFO such as La enhanced
E

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M. Tariq et al. Physica B: Condensed Matter 652 (2023) 414650

Table 5 The direction and interconversion of charge and spin current densities
Calculated values of spin <S> and charge current density < j > for pure, mono- are shown in Fig. 6 (a and b) and possible switching surfaces for spin and
and co-doped BFO. charge current densities of BFO are presented in Fig. 6 (d), inwhich Bi
Material <S> (A/m2) < j > (A/m2) and O atoms exist at the interface of slab surface. While Fe lies at mid of
Pure BFO 4.530 × 10− 12
1.929 × 10− 10 surface, and it can play key role in future spintronic technology due to
Mn doped BFO 2.480 × 10− 14
1.050 × 10− 12 existence of d state at Fermi level. The developing of BiO surface
La doped BFO 2.161 × 10− 11
9.200 × 10− 11
structure pushed the FeO2 ion towards the subsurface layer and orient
12 10
LaMn co-doped BFO 3.010 × 10− 1.201 × 10− themselves towards the vacuum due to lone pair of electrons, which are
responsible to produce switchable polarization for two-way traffic of
data transfer in spintronic RAM technology [62,69,70].
conductivity by up surging the speed of oxygen vacancies [56].
Table 4 and Fig. 5 present the trend of d. c conductivity and spin
4. Conclusion
current density for pure and doped BFO. Highest spin current density
2.16 × 10− 11 (A/m2) and conductivity 3.60 × 10− 2 (Sm− 1) are observed
The calculations were carried out using OTFG ultra-soft pseudopo­
for La doped BFO while low value is observed in Mn doped BFO.
tential in CASTEP to study the spin-polarized electronic, and magnetic
At lower frequencies region, the conductivity sharply increased with
properties of pure and (La, Mn) doped BFO in cubic phase. The opti­
increasing frequency which may have attributed to bounded charges in
mized lattice constants were used to develop the 2 × 2 × 1 supercell to
the dielectric medium. It may be ascribed to presence of hopping of
observe the impurity effect on the BFO system. The indirect band gap of
small polarons among the localized states. The hopping conduction is
pure BFO is observed in the spin-down state, where the Fermi level lies
ideal in ionic lattice where same kind of cations lie in two oxidation
inside the conduction band, which shows the metallic to semiconductor
states. The small polaron theory describes that ac conductivity upsurges
(half metal) behaviour of pure BFO in cubic structure. An increase in the
with arising in frequency [67]. At higher frequencies region, conduc­
energy state density is observed during the introduction of La and Mn
tivity gradually decrease of all pure and doped BFO.
dopants, which alternates the band gap of the BFO system. PDOS illus­
trates that p- and d-states have a major contribution on both sides of the
3.2.4. Spin to charge current density
Fermi level. Enlargement in the magnetic moment (μB ) is identified in
Spin accumulation current can be changed into charge current and
the addition of La and Mn atoms and the net magnetic moment of the
vice versa, which is based upon interface spin Hall effect (SHE) and
mono-doped system became 3.761 μB and 2.960 μB for Mn and La
invers spin Hall effect (ISHE) theories are the key characteristic in
respectively. In the case of La and Mn co-doping, the net magnetic
switching field of spintronic devices. So, spin current density < S > can
moment of 3.516 μB is obtained due to La and Mn combined involve­
be changed into charge current density < j > with the help of following
ment to destroy the cycloidal spin structure and activate the hidden spin
relation in two-dimensional system
of Fe. The high spin polarization of 100% and linear Edelstein effect of
e
< j >= αR < S > (3) 1.612 × 10− 9 m/V are observed in the co-doped system, whereas the
ℏ spin polarization and linear Edelstein effect of co-doped BFO material
decrease to 41.72% and 6.561 × 10− 10 m/V. The highest value of 2.161
here, αR is the Rashba coefficient. It has been calculated in valence band
× 10− 11 spin current density, 3.600 × 10− 2 (Sm− 1) conductivity and
αR = 18 eV.(Å) which is bigger than αR of GeTe 4.8 eV.(Å) and BiTel
9.200 × 10− 11 (A/m2) charge current density is observed for La-doped
3.85 eV.(Å) [68]. By considering the same value of Rashba parameter for
BFO, while a low value is observed in Mn-doped BFO.
all samples, the charge current density < j > for pure and doped BFO are
calculated and listed in Table 5 and projected in Fig. 6(c). The charge
Credit author statement
current density < j > has maximum value in La doped BFO 2.161 ×
10− 11 A/m2 while minimum value (2.480 × 10− 14 A/m2) of charge
Muhammad Tariq: Investigation, Methodology, Data curation,
density is observed in Mn-doped system.
Formal analysis, Writing – original draft. Amiruddin Shaari: Resources,
The described parameters infer the potential of BiFeO3 for switching.

Fig. 6. The direction of (a)spin to charge current density conversion (b)charge to spin current density conversion (c) The calculated values of spin current density
and charge current density for pure and doped BFO (d) Slab surface for spin and charge current density.

7
M. Tariq et al. Physica B: Condensed Matter 652 (2023) 414650

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