Minority Spin Channel Research Articles

First-principles investigation of the metal-insulator transition in the high-temperature phase of VO2 (A) at 473 K

The structure, electronic and magnetic properties of the high-temperature phase of VO2 (A) [HT-VO2 (A)] are extensively investigated by employing first-principles electronic structure calculations. Structural distortion is observed due to the alternative formation of V-V square wells and V-V rectangular four-chain columns in the ab plane and extending along the c-direction. The system is found to be a ferrimagnetic metal due to sharing of the available single V-3d electron by the V-dxy, dyz, dxz states in the spin majority channel and exclusively by the V-dxy states in the spin minority channel. This material encounters metal-to-half-metal transition for an effective Coulomb interaction of Ueff = 2 eV, exhibiting ferromagnetism. The sharing of the single V-3d electron by the V-dxy, dyz and dxz states in the spin majority channel results in the half-metallic behaviour of HT-VO2 (A). The system eventually encounters metal-insulator transition (MIT) upon the application of Ueff = 2.5 eV. Strong electron correlation triggered by U completely breaks both the V-dxy and dyz states into occupied and unoccupied components and hence sets up complete orbital ordering that is responsible for the observed MIT in HT-VO2 (A). The cooperative effect of p-d hybridization and V-O antiferromagnetic coupling gives rise to ferromagnetism in both the half-metallic and insulating phases of HT-VO2 (A).

Control of spin on structural stability, mechanical, magneto-optoelectronic and thermodynamic properties of RbTaX (X =P and As) materials: Emerging candidates for opto-spintronics and spin filter applications

In the present work, the density functional theory has been utilised in inspecting the ground state-structural, electronic, magnetic, optical, elastic and thermodynamic properties of new semiconductor RbTaX (X = P and As) half-Heuslers. Out of the possible three structures (α, β, γ) studied in ferromagnetic (FM) as well as non-magnetic (NM) phases, α – FM phase is found to be the most stable configuration. Both studied materials have estimated a net magnetic moment of 3μB, following the Slater-Pauling rule (Mtot=Ztot−8). With the use of modified Becke Johnson potential (mBJ) potential, the band profile reveals non-zero band gap in the spins and henceforth display spin filter property in the compounds. The predicted energy band gaps for RbTaP and RbTaAs are 3.04 and 2.87 eV for minority spin channels and 0.137 and 0.26 eV for majority spin channels, respectively. This unique feature of the Heusler compound may be advantageous for quantum information processing and spin-transport in electronic and magnetic devices. Also, a moderate exchange splitting and a Curie temperature well above the room temperature are noted. The stability of the materials under investigation was further confirmed by calculations of cohesive energy, formation energy, and second order elastic constants. The optoelectronic as well as thermodynamic properties of the studied compounds are also investigated. The estimated high value of refractive index (>4) is making them suitable for optical lenses. Moreover, photon energy absorption in the visible and ultraviolet spectrums renders them valuable for UV-VIS absorbers.

Electronic, magnetic, and optical properties of ferrimagnet Heusler alloys Zr2VX (X=Al, Ga, and In)

We present a comprehensive study of the half-metallic, spin-gapless, and optical properties of Zr2VX (X = Al, Ga, and In) Heusler alloys using density functional theory (DFT). Our estimation of the band gap shows different results from those in the literature and predicts that Zr2VAl and Zr2VGa are half-metallic ferrimagnets. The electronic structure of Zr2VIn is a spin-gapless ferrimagnet that is also different from the reported one in the literature. Zr2VAl has the largest positive value of the dielectric constant and, therefore, exhibits the highest optical properties in the visible range. This is attributed to the noticeable presence of the density of states at Fermi energy in the spin minority channel of this material. Calculated optical conductivity suggests these alloys readily absorb light in the infrared-visible spectrum. Our results suggest that Zr2VX alloys are promising materials for various applications, including spintronics and optoelectronics.

Coexistence of electron and phonon topology in conjunction with quantum transport device modeling

The escalating research in the field of topology necessitates an understanding of the underlying rich physics behind the materials possessing unique features of non-trivial topology in both electronic and phononic states. Due to the interaction between electronic quasiparticles and spin degrees of freedom, the realization of magnetic topological materials has opened up a new frontier with unusual topological phases, however, these are rarely reported alongside phononic quasiparticle excitations. In this work, by first-principles calculations and symmetry analysis, the intermetallic ferromagnetic compounds MnGaGe and MnZnSb with the coexistence of exceptional topological features in the electronic and phononic states are proposed. These compounds host nodal surface on ky=π plane in bulk Brillouin zone in the electronic and phononic spectra protected by the combination of time-reversal symmetry and nonsymmorphic two-fold screw-rotation symmetry. In the former case, a spin-polarized nodal surface is present in the majority and minority spin channels and found to be robust to ground-state magnetic polarization. The presence of nodal line features is analyzed in both the quasiparticle spectra, whose non-trivial nature is confirmed by the Berry phase calculation. The incorporation of spin–orbit coupling in the electron spectra introduces distinctive characteristics in the transport properties, facilitating the emergence of anomalous Hall conductivity through Berry curvature in both bulk and monolayer. Furthermore, the monolayer has been proposed as a two-terminal device model to investigate the quantum transport properties using the non-equilibrium Green’s function approach. This superlative combination of observations and modeling sets the path for a greater level of insight into the behavior and aspects of topological materials at the atomic scale.

Ultra-thin van der Waals magnetic tunnel junction based on monoatomic boron vacancy of hexagonal boron nitride.

We present a novel strategy to create a van der Waals-based magnetic tunnel junction (MTJ) comprising a three-atom layer of graphene (Gr) sandwiched with hexagonal boron nitride (hBN) layers by introducing a monoatomic boron vacancy in each hBN layer. The magnetic properties and electronic structure of the system were investigated using density functional theory (DFT) and the transmission probability of the MTJ was investigated using the Landauer-Büttiker formalism within the non-equilibrium Green function method. The Stoner gap was created between the spin-majority channel and the spin-minority channel on the local density of states of the hBN monoatomic boron-vacancy (VB) near the Fermi energy, creating a possible control of the spin valve by considering two magnetic alignment of hBN(VB) layers, anti-parallel configuration (APC) and parallel configuration (PC). The transmission probability calculation results showed a high electron transmission in the PC of the hBN(VB) layers and a low transmission when the APC was considered. A high tunneling magnetoresistance (TMR) ratio of approximately 400% was observed when comparing the APC and PC of the hBN(VB) layers in hBN(VB)/Gr/hBN(VB), giving the highest TMR ratio for the thinnest MTJ system.

Designing van der Waals magnetic tunnel junctions with high tunnel magnetoresistance via Brillouin zone filtering.

Magnetic tunnel junctions (MTJs) consisting of two-dimensional (2D) van der Waals heterostructures have no inter-layer chemical bonds; therefore, their spin tunneling is determined solely by the Brillouin zone (BZ) filtering effect. To obtain high tunnel magnetoresistance (TMR), they should possess transversal momentum-resolved conduction channels for the electrodes and transmission channels for the barriers. Here, we investigate 2D magnets as electrodes whose Curie temperatures approach room temperature and also hexagonal 2D insulators as the barrier. Iron-based compounds such as FexGeTe2 (x = 3 and 4) are calculated to have high transmission coefficients over the entire in-plane BZ for the majority spin channel, while this should only happen around Γ for the minority spin channel. Correspondingly, various 2H-type transition metal dichalcogenides (TMDs) are found to function effectively as spin barriers, where electrons are only allowed to tunnel through them around the K and M points. BZ spin filtering is confirmed to be the major mechanism of the TMR effect by the MTJ transport calculation using the non-equilibrium Green function method. Furthermore, the TMR is calculated to be nearly independent of the barrier layer thickness as the BZ filtering is an interfacial effect. This work sheds light on material selection procedures and designing ultra-thin and robust van der Waals MTJs.

Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

The structural, dynamical, electrical, magnetic, and thermoelectric properties of CoMRhSi (M = Cr, Mn) quaternary Heusler alloys (QHAs) were investigated using density functional theory (DFT). The Y-type-II crystal structure was found to be the most stable configuration for these QHAs. Both CoCrRhSi and CoMnRhSi alloys possess a half-metallic behavior with a 100% spin-polarization as the majority spin channel is metallic. On the other hand, the minority spin channel is semiconducting with narrow indirect band gaps of 0.54 eV and 0.57 eV, respectively, along the Γ−X high symmetry line. In addition, both CoCrRhSi and CoMnRhSi alloys possess a ferromagnetic structure with total magnetic moments of 4 μB, and 5 μB, respectively, which are prominent for spintronics applications. The thermoelectric properties of the subject QHAs were calculated by using Boltzmann transport theory within the constant relaxation time approximation. The lattice thermal conductivities were also evaluated by Slack’s equation. The predicted values of the figure-of-merit (ZT) for CoCrRhSi and CoMnRhSi were found to be 0.84 and 2.04 at 800 K, respectively, making them ideal candidates for thermoelectric applications.

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

AbstractA comprehensive investigation is conducted on the electronic structure and magnetic properties of half‐Heusler NaScGe, which is doped with a rare earth element Nd with different concentrations. The Heusler Na1‐xNdxScGe (where x = 0, 0.25, 0.75, and 1) compounds are thoroughly investigated. The examination encompassed structural, elastic, magnetic, and electronic characteristics using the full potential linearized augmented plane wave (FP‐LAPW) method. Generalized gradient approximation (GGA) is used to calculate the structural parameters and electronic characteristics. The equilibrium lattice constant and band gap of half‐Heusler NaScGe are found to be in good accord with other data. The density of states (DOS) investigation has revealed a semiconductor behavior of half‐Heusler NaScGe and half‐metallic ferromagnetic properties of quaternary‐Heusler Na0.75Nd0.25ScGe, characterized by a moderate band gap in minority spin channel. In addition, the DOS analysis has shown that both ternary half‐Heusler NdScGe and QH Na0.25Nd0.75ScGe compounds have exhibited metallic ferromagnetic activity. The work has introduced a novel approach for producing half metals from the semiconductor half‐Heusler NaScGe. Quaternary‐Heusler Na0.75Nd0.25ScGe is identified as a promising material for applications spintronic.

Ferrimagnetic half Heusler alloys for waste heat recovery application - First principle study using different exchange–correlation functionals

ZrMnSi and HfMnSi half Heusler alloys with magnetic ground state are investigated through density functional theory. The different exchange–correlation functionals (GGA, LDA, PBESol and WC) are used to study these alloys. The equilibrium lattice constants and corresponding ground state energies are calculated using these four approximation methods. From GGA functional, the obtained band gap for ZrMnSi is 1.268 eV and HfMnSi is 1.311 eV. The reported alloys are predicted to be half metals from different potentials, where those alloys show semiconductor character in minority spin channel and also exhibit metallic character in majority spin channel. The studied alloys are mechanically stable and ductile in nature. The total magnetic moment of −3μB is obtained in the reported ferrimagnetic alloys. The obtained thermoelectric figure of merit for ZrMnSi and HfMnSi is 0.46 at 1200 K and 0.31 at 1200 K respectively, it shows that these alloys are the potential candidates for waste heat recovery application, and they are also useful for spin flip device application.

Minority-spin conducting states in Fe substituted pyrite CoS2

There has been a longstanding debate whether the pyrite CoS2 or its alloys with FeS2 are half metallic. We argue using first principles calculations that there is a finite occupation of minority-spin states at the Fermi level throughout the series CoFe x S2. Although the exchange–correlation functional influences the specifics of the electronic structure, we observe a similar trend with increasing Fe concentration in both local density approximation and generalized gradient approximation calculations. Specifically, even as band filling is decreased through Fe substitution, the lowest-lying conduction band in the minority-spin channel broadens such that these states keep getting lowered relative to the Fermi level, which is contrary to the expectations from a rigid band picture. Furthermore, the exchange splitting decreases as more Co atoms are replaced by Fe, and this again brings the minority-spin states closer to the Fermi level. These two mechanisms, in conjunction with the experimental observation that minority-spin bands cross the Fermi level in stoichiometric CoS2, indicate that minority-spin charge carriers will always be present in CoFe x S2.

Electronic, magnetic, and structural properties of CoVMnSb: Ab initio study

We present computational results on electronic, magnetic, and structural properties of CoVMnSb, a quaternary Heusler alloy. Our calculations indicate that this material may crystallize in two energetically close structural phases: inverted and regular cubic. The inverted cubic phase is the ground state, with ferrimagnetic alignment, and around 80% spin polarization. Despite having a relatively large bandgap in the minority-spin channel close to the Fermi level, this phase does not undergo a half-metallic transition under pressure. This is explained by the “pinning” of the Fermi level at the minority-spin states at the Γ point. At the same time, the regular cubic phase is half-metallic and retains its perfect spin polarization under a wide range of mechanical strain. Transition to a regular cubic phase may be attained by applying uniform pressure (but not biaxial strain). In practice, this pressure may be realized by an atomic substitution of non-magnetic atoms (Sb) with another non-magnetic atom (Si) of a smaller radius. Our calculations indicate that 25% substitution of Sb with Si results in a half-metallic regular cubic phase being the ground state. In addition, CoVMnSb0.5Si0.5 retains its half-metallic properties under a considerable range of mechanical pressure, as well as exhibits thermodynamic stability, thus making this alloy attractive for potential spintronic applications. We hope that the presented results will stimulate experimental efforts to synthesize this compound.

Structural, electronic, optical, mechanical and magnetic properties of Co2CrZ (Z = As, B, Ga, Pb) full-Heusler compounds

Two separate computational algorithms have been used in the current investigation of Full-heusler compounds. One is the pseudo-potential approach used in the Atomistic Tool Kit-Virtual Nanolab, while the other is FP-LAPW method as implemented in WIEN2k. In the computational code, these compounds exhibit mattelic character in both the majority and minority spin channels. According to the WIEN2k and ATK-VNL codes, the computed magnetic moments of these compounds Co2CrZ (Z = As, B, Ga, and Pb) are 4.93 µB and 5.02 µB, 3.00 µB and 3.08 µB, 3.02 µB and 3.16 µB, and 4.07 µB and 4.30 µB, respectively. Between the estimated value and the Slater-Pauling rule, we discovered excellent agreement. These compounds' optical characteristics include reflectivity, refractive index, excitation coefficient, and absorption coefficient, among others. An analysis has been done on the electron energy loss and optical conductivity. Both the electron energy-loss function and the absorption coefficient increase as the energy value increases. As per the results of elastic properties, Co2CrZ compounds with Z = As, Pb are ductile by nature, whereas those with Z = B, Ga are brittle. Co2CrZ (Z = As, B, Ga, and Pb) compounds exhibit metallic behaviour when their Cauchy pressure (CP = C12 - C44) value is positive.

Substitution effect on the electronic structure, magnetic anisotropy and thermoelectric behavior of Heusler-type Co[formula omitted]Mn[formula omitted]X[formula omitted]Si (X = V, Cr, Fe; 0[formula omitted]z[formula omitted]1) compounds: A density functional study

Here we explore the effect of partial substitution by transition-metal elements on the elastic, electronic, magnetic and thermoelectric properties of Heusler-type alloys Co2Mn1−zXzSi (X = V, Cr, and Fe; 0≤z≤1), within the framework of density functional theory (DFT). Although the optimized structures at z = 0.5 crystallize in tetragonal with space group P4/mmm, incorporation of the on-site Coulomb interaction (U) allows for a wider direct bandgap in the minority-spin channel for all the ternary and quaternary Heusler alloy compounds (HACs) leading to half-metallicity. The enthalpy of formation along with our estimate of elastic constants further reveals that all the HACs under study can remain stable thermodynamically even with a considerable amount of substitutional defects. Compared to other systems, Co2Mn0.25V0.75Si displays rather a high Poisson’s ratio of 0.36, indicating its ductile profile with the Vickers hardness of ∼ 3. We find that the ternary and quaternary HACs can retain the half-metallic (HM) character for the minority-spin channels with conduction band minima due to Co-d orbitals. Bandgap tuning has also been observed in Co2Mn1−zXzSi with X = V/Cr at z = 0.5, signifying how the substitutional defects can influence the electronic structure of HACs. The tetragonal structures (c/a≠ 1) at z = 0.5 are found to display higher in-plane magnetocrystalline anisotropy energy (e.g. MAE ∼70μeV, for X = V) than the cubic structures (c/a = 1) where it ceases eventually. This implies a strong dependence of MAE on the axial ratio, which can be tuned by way of uniaxial strain. The figure-of-merit analysis subsequently predicts Co2Mn0.25X0.75Si to possess better thermoelectric properties, especially with X = V/Cr. Such myriad abilities of HACs can potentially pave the way for designing better electrode materials in spintronic devices to generate controlled spin currents with resistance to high mechanical strain.

Thermodynamics and a definite large half-metallic spin gap along with a magnetic anisotropy in La-doped Ba[formula omitted]NiIrO[formula omitted

Electron doping (i. e., by replacing Ba+2 with La+3) impact on the electronic and magnetic properties of Ba2NiIrO6 system is investigated using ab-initio calculations with the inclusion of Hubbard parameter U along with spin–orbit coupling effects. The calculated formation energies affirm the experimental realization of all motifs at ambient conditions. Whereas, the elastic properties confirm the mechanical stability, ductility, and thermal conductivity of all the structures. It is revealed that anti-ferromagnetic/ferromagnetic (FM) interaction between Ni and Ir ions are energetically stable in pristine motif having an energy band gap (Eg) of 0.70/0.35 eV using the GGA+U method without/with the inclusion of SOC effects, which is in good agreement with the recent experimental results (Feng et al., 2021). Interestingly, La-doped structures depict the half-metallic FM behavior except for 50% concentration, which results in conductivity of the spin-minority channel owing to the admixture of Ir 5d states. On the other hand, the spin-majority channels exhibit an insulating nature having a large Eg of 2.53/2.63/2.49 eV for 12.5%/25%/37.5%, which looks sufficient to restrict the spin reversal and assure high spin filtering efficiency. Moreover, La-doping leads to the existence of mixed-valence state of ＋6/＋5 having a configuration 5d3 (t2g3↑t2g0↓eg0↑eg0↓)/5d4 (t2g3↑t2g1↓eg0↑eg0↓) for Ir ion. Finally, a reasonable magneto-crystalline anisotropic constant of ∼×106 erg/cm3 in all La-doped Ba2NiIrO6 systems is predicted, which is a good signal for their potential utilization in data storage devices.

Spin-selective contact type and strong Fermi level pinning at a CrI3/metal interface

An interface in heterostructures formed by stacking two-dimensional magnets with metals could offer unprecedented electronic and magnetic properties. Here, in a heterostructure with monolayer CrI3 adsorbed on metals (Pb, Ag, Hf, and Au), we find that the nature of the CrI3-metal interface contact is spin-selective, i.e. Ohmic and Schottky contacts for the majority and minority spin channels, respectively. This spin-selective phenomenon is attributed to n-doping, and thus half metallicity of CrI3 in the heterostructure. For the Schottky contact, the slope parameter of a Schottky barrier height is found around 0.15, indicating a strong Fermi level pinning at the CrI3/metal interface. This strong Fermi level pinning is a result of two interfacial behaviors: interface gap states induced by a strong interaction between CrI3 and metals, and a interface dipole generated by charge transfer. These findings could pave the way for the free design of an electrical contact type by manipulating the spin channel in a heterostructure, and enable two-dimensionalmagnets-based versatile spintronics.

First-principal investigations of the electronic, magnetic, and thermoelectric properties of CrTiRhAl quaternary Heusler alloy

Density functional theory (DFT) calculations were performed to investigate the electronic, magnetic, and thermoelectric properties of CrTiRhAl quaternary Heusler alloy (QHA). The type-I atomic configuration was found to be the most stable structure of this alloy. The CrTiRhAl QHA was also found to exhibit a semiconducting behavior with an indirect narrow gap of 0.129 eV at the majority spin channel. On the other hand, the minority spin channel exhibits a metallic behavior. The QHA has a total magnetic moment of 2 μB and 100 % spin-polarization that making it ideal for potential spintronic applications. The Seebeck coefficient, electrical conductivity, and electronic thermal conductivity of CrTiRhAl alloy were calculated using the semi-classical Boltzmann theory. Additionally, the lattice thermal conductivity was predicted using Slack’s equation. The calculations predicted a low figure of merit (ZT) below the Curie temperature, namely 0.4 at 300 K, which can be enhanced by lowering the structural dimensionality or doping for possible thermoelectric applications. However, the ZT value dropped drastically beyond Curie temperature (0.02 at 800 K).

Emergence of robust half-metallic spin gap and a sizeable magnetic anisotropy in electron-doped Ca[formula omitted]FeOsO[formula omitted

Half-metallic materials having a large band gap (Eg) along with giant magnetocrystalline anisotropy energy (MAE) have been proposed to be crucial for the development of magnetic tunnel junctions. Herein, electron-doped Ca2FeOsO6 (CFOO) double perovskite oxide is investigated by employing ab-initio calculations with the inclusion of Hubbard U and spin–orbit coupling effects. Electron doping is realized by introducing Co+2/Ni+2 ion with 3d7 (t2g3↑t2g2↓eg2↑eg0↓)/3d8 (t2g3↑t2g3↓eg2↑eg0↓) configuration at Fe+33d5 (t2g3↑t2g0↓eg2↑eg0↓) site. The thermodynamical, mechanical, and dynamical stability of these motifs for determining the synthesis feasibility at ambient conditions is established by calculating the formation energetics, elastic constants, and phonon band structure, respectively. The undoped CFOO system displays a ferrimagnetic Mott-insulating behavior due to a strong antiferromagnetic coupling between Fe and Os ions. On the other hand, electron doping induces half metallicity in CFOO, where extra electrons provided by TM-dopants produce a repulsion in the partially filled Os t2g3↓ spin-minority channel. As a consequence, the Os bands near the Fermi level are shifted to higher energetics; resulting in a conducting nature for the doped motifs. Therefore, Os ion remains in the mixed formal valence states of Os+5 and Os+6/Os+7, which reduces the moments as well. Most remarkably, a large Eg of 1.26/1.65 eV exists in the spin-majority channel of Co/Ni-doped structure, which is highly desired to effectively suppress the spin-flipping and affirm the large mean free path for spins along with a high spin-filtering response. Our results also demonstrated that the half metallicity of the studied TM-doped CFOO is robust and can be preserved under a reasonable magnitude of biaxial strains ([110]). Additionally, a sizeable MAE constant of ∼×107 erg/cm3 indicates that these materials could be potential candidates for the data storage devices.

Electronic Behavior and Optical Properties of New Ferromagnetic Silver-Based Sulfo-spinel: AgV2S4

This study reports the intriguing properties of a novel ternary silver-based sulfo-spinel vanadium system (AgV2S4) having a face centered cubic structure (FCC). The magnetic nature, electronic behavior and optical properties of this system are revealed. The calculations were performed with spin-effect and by using generalized gradient approximation (GGA) under Density Functional Theory (DFT). After obtaining the optimized Wyckoff positions for the atoms in the crystal structure of this composition, it was decided that this spinel material has ferromagnetic nature in view of the energy-volume curves obtained for three different magnetic phases and of the calculated cohesive energies. Furthermore, the spin-polarized electronic band structure with the orbital projected density of electronic states was calculated within first principles to investigate its electronic behavior and bonding characteristic in detail. The observed small band gap in minority spin channel is Eg = 0.41 eV, so its electronic band structure imply that this system has half-metallic character. Finally, to evaluate some optical features, frequency dependent complex dielectric functions were calculated. Then, some optical properties were investigated by using the real and imaginary parts of the dielectric function.

Half-metallicity in Cu-metalated carbyne predicted by first-principles calculations

Theoretical investigations of the electronic structure of free-standing one-dimensional Cu-metalated carbyne and BN atomic wire are performed using density functional theory. Our calculations demonstrate that the ground state of these two monatomic wires is all half-metallic ferromagnets with 100% spin-polarization. At Fermi level, their density of states is metallic for minority spin channel and shows a semiconductor gap for majority spin channel. Monte Carlo simulation based on Ising mode indicates that the Curie temperature for these two monatomic wires is much higher than the temperature of liquid nitrogen, which promises potential applications in the nanoscale and molecular spintronics in the future.

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO3

Atomic interactions can be used to control and tune the physical properties of the systems, which are different from the pristine structure. Herein, we explored the ferroelectric, magnetic, and electronic properties of 3d transition metals (TM = Sc, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn)-doped PbTiO3 utilizing density functional theory calculations. The structural stability of the undoped and doped systems is checked by computing the formation enthalpies in terms of the Convex Hull analysis, affirms the experimental realization of all the motifs. It is established that the versatile multiferroic properties can be obtained by TM-doping, which are ranging from non-magnetic/magnetic semiconductor or conductor (Sc-, Zn-, and Ni-doped systems)/(V-, Mn-, Fe-, and Cu-doped systems) to half-metallic ferromagnetic (Cr- and Co-doped systems). The most striking feature of the present study is that Cr- and Co-doped systems display half-metallic behavior along with a moderate spontaneous polarization (SP) of 40.07 and 59.77 μC/cm−2, respectively. The metallicity in the spin-minority channel mainly comes from the Cr and Co 3dyz+xz orbitals with a small contribution from d xy . However, Zn-doped motif displays a higher SP magnitude of 70.32 μC/cm−2 than that of other doped systems. Finally, the induced magnetism in these doped structures is explained by addressing the low and high spin state configurations of TM ions. As it found that Mn- and Fe-doped structures exhibit a larger moment of 2.9 and 2.7 μ B and lie in a high spin states of S = 2.0 and 2.02, respectively. Hence, our calculations highly demand the experimental verification of these doped materials for their potential realization in spintronic devices.