Magnetic Behavior Research Articles

Insights into kesterite nanolattice magnetisation plateaus via Monte Carlo simulation

ABSTRACT This study utilised the Blume-Capel model to investigate the magnetic behaviour of a kesterite nanolattice by means of Monte Carlo simulations. The investigated nano-system, consisting of mixed spins atoms, exhibited magnetisation plateaus and level changes in response to the external magnetic field. These findings underscore the intricate interplay among the various physical parameters influencing magnetisation plateaus in the kesterite nanolattice, providing valuable insights for understanding the potential applications of this magnetic system.

Single-Molecule Magnet Behavior and Spin Structure of an FeIII7 Cartwheel Cluster Revealed by Sub-Kelvin Magnetometry and Mössbauer Spectroscopy: The Final Pieces of the Puzzle.

The spin frustration and other magnetic properties of the "cartwheel" heptanuclear cluster [FeIII7O3(O2CtBu)9(Me-dea)3(H2O)3] (Me-deaH2 = N-methyldiethanolamine) have been previously investigated; we present here a Mössbauer spectroscopic study and sub-Kelvin magnetization and ac susceptibility measurements which enable a complete magnetic picture of this frustrated cluster. 57Fe Mössbauer spectra above 150 K showed three doublets in a 1:3:3 ratio, which could be assigned by their respective quadrupole splittings to the central Fe(1) and the peripheral Fe(2) and Fe(3). The field dependence of the corresponding magnetic sextets at 3 K showed that the spins on the central Fe(1) and the three peripheral Fe(2) sites with O5N coordination are oriented mutually coparallel, while these are antiparallel to the spins on the peripheral Fe(3) sites with O6 coordination, resulting in an overall S = 5/2 ground state. This provides experimental confirmation of the previously proposed spin ground state structure. Upon cooling to sub-Kelvin temperatures, a crossover to spin blocking with TB ≈ 0.21 K could be observed. This single-molecule magnet behavior had been expected but had not been observable with a conventional SQUID. The anisotropy barrier, of 3-fold symmetry, can be described in terms of the parameter D/kB = -0.47 K and a fourth-order perturbation; the latter enables thermally activated quantum tunneling through the excited sublevel mz = ± 3/2, with an activation barrier of U/kB = 1.9 K.

Controlled Zn(II) to Co(II) Transmetalation in a Metal–Organic Framework Inducing Single-Ion Magnet Behavior

The intrinsic characteristic features of metal–organic frameworks offer unique, great opportunities to develop novel materials with applications in very diverse fields. Aiming to take advantage of these, the application of post-synthetic methodologies has revealed itself to be a powerful approach to the isolation and structuration of metal ions, molecules, or more complex species, either within MOF channels or reticulated at their network, rendering novel and exciting MOFs with new or improved functionalities. Herein, we report the partial post-synthetic metal exchange of Zn(II) metal ions by Co(II) ones in water-stable three-dimensional CaZn6-MOF 1, derived from the amino acid S-methyl-L-cysteine, allowing us to obtain two novel MOFs with increasing contents of the Co(II) ions Co4%@1 and Co8%@1. Remarkably, the presented post-synthetic metal exchange methodology has two relevant implications for us: (i) it allowed us to obtain two novel MOFs, which were not accessible by direct synthesis, and (ii) enabled us to transform physical properties within this family of isoreticular MOFs from the diamagnetic pristine MOF 1 to MOFs Co4%@1 and Co8%@1, exhibiting field-induced, frequency-dependent, alternating current magnetic susceptibility signals, which are characteristic features of single-molecule magnets.

Enhanced perpendicular magnetic anisotropy energy and Curie temperature in the CrOCl monolayer: strain effects

Abstract Magnetic monolayers offer a wide variety of applications in enhancing the functionalities of storage devices including higher thermal stability, lower power consumption, and higher operation speed, owing to their intrinsic long-range spin ordering. Herein, we study the biaxial ([110]) strain range of ± 5% influence on the formation energetics, electronic structure, and magnetic behaviour of the CrOCl monolayer (ML) based on the ab-initio calculations including spin–orbit coupling (SOC) effects. It is predicted that the system displays an insulating character having an energy band gap (E g ) of 2.05 eV with a ferromagnetic (FM) ground state in its unstrained state. The estimated partial spin magnetic moment on the Cr ion is +2.7 μ B /f.u. (per formula unit) with S = 1.5 and lies in a + 3 oxidation state with an electronic distribution of t 2 g 3 ↑ t 2 g 0 ↓ e g 0 ↑ e g 0 ↓ . Along with this, [001] (c-axis) is found to be the easy magnetic axis, which results in a magnetic anisotropy energy (MAE) of 0.2 meV having an MAE constant of 0.25 mJ m−2 and the computed Curie temperature (T c ) using Ising model is 157 K. Furthermore, the system shows the robustness of the FM insulating behavior against considered strains. However, a significant shift in the conduction band edge (CBE) position to lower energies is evident for tensile strains, which substantially reduces the E g up to 13%. The decrease in E g value is evidence of higher absorption in the visible range which makes it the best option for optoelectronics and photocatalysis. Simultaneously, our results revealed that strain enhances the MAE and T c up to 190% and 43%, respectively. Hence, optimized E g , MAE, and T c within a considerable strain range, make the CrOCl ML a potential candidate for its utilization in magnetic memory devices.

Single-Molecule Magnet Behavior in a Tb-Nitronyl Nitroxide Radical Network with [Tb3(NIT)2] Nodes.

Two rare two-dimensional Ln-radical networks, namely, [{Ln(tfa)3}3(NIT-4Py)2]n [LnIII = Gd 1 and Tb 2; tfa- = trifluoroacetylacetonato; and NIT-4Py = 2-(4-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide], have been successfully constructed and characterized. In these complexes, each NIT-4Py radical functions as a tridentate ligand to ligate three Ln ions, creating a 2D network with linear five-spin [Ln3(NIT)2] nodes. Ferromagnetic Ln-NO interactions govern the characteristic magnetic behavior of a finite spin system. The Tb complex is shown to exhibit SMM behavior in a zero DC field, with an energy barrier for spin flipping of 53 K and hysteretic M-H behavior at 2.3 K, with a coercive field Hcoer = 110 Oe. This complex represents the first example of a Ln-nitronyl nitroxide SMM-based network.

Exploiting the positive effect of REFe2 (RE=rare earth) phase on coercivity in Nd-Ce-Fe-B sintered magnets

The REFe2 phase is inherent in high Ce content Nd-Ce-Fe-B magnets, and how to harness its existence and exert its beneficial effects on magnetic properties is an essential topic in the development of these magnets. In this work, we reveal the positive impact of the REFe2 phase on coercivity enhancement by designing the RE-rich B-lean composition in the Nd-Ce-Fe-B sintered magnet with 30 wt. % Ce replacing Nd. The coercivity in the as-sintered state attains 14.07 kOe and slightly increases to 14.54 kOe upon post-sinter annealing. Phase composition and microstructure analysis indicate that the Fe-storage effect of the REFe2 phase immobilizes a large amount of Fe elements in the triple junctions, resulting in the development of a continuous Fe-lean non-ferromagnetic grain boundary phase with thickness exceeding the exchange length. In addition, the magnetization and demagnetization behaviors were analyzed by the recoil loops to reveal the coercivity mechanisms. This work demonstrates that, in addition to improving wettability, the Fe-storage effect of the REFe2 phase positively influences coercivity.

Magnetic Ternary Hybrid Composites as an Efficient Photocatalyst for Degradation of Acid Orange 7 Dye

Based on the photocatalytic activity and magnetic nature of magnetite and goethite, as well as the oxygen storage characteristic of cerianite, a magnetic ternary hybrid composite including cubic CeO2, cubic Fe3O4 and orthorhombic FeOOH, designated as Fe3O4/FeOOH/CeO2, was successfully synthesized with different Ce:Fe molar ratios using a simple hydrothermal route without subsequent calcination process, and employed as photocatalysts for the degradation of Acid Orange 7 (AO7) dye. The absorption range of light by the Fe3O4/FeOOH/CeO2 composites was broadened, and the intensity was enhanced. Furthermore, there existed a possibility of hybridization and doping among the three crystalline structures, with the elements Ce, Fe and O exhibiting a uniform distribution, significantly enhancing the photocatalytic efficiency of the Fe3O4/FeOOH/CeO2 composites in promoting the photodegradation of AO7. The magnetic response behaviors of hybrid composites synthesized with different Ce:Fe molar ratios were investigated. The adsorptive degradation of AO7 in darkness and the photocatalytic degradation of AO7 under UV light illumination were evaluated. Moreover, ten cycling runs of the photocatalytic degradation of AO7 under simulated UV illumination of Fe3O4/FeOOH/CeO2 synthesized with a Ce:Fe molar ratio of 1:15 were performed. The hybrid ternary composites were proved to have excellent magnetic sensitivity, exhibited outstanding photocatalytic activities and demonstrated remarkable stability. It is anticipated that magnetic Fe3O4/FeOOH/CeO2 ternary hybrid composites may have potential applications in the treatment of organic dye sewage.

Effects of Lu-doping on the magnetic behaviour and ordering of (Ho[formula omitted]Lu[formula omitted])2Fe2Si2C

We have investigated the effects of Lu substitution on the magnetic behaviour and ordering of (Ho1−xLux)2Fe2Si2C (x = 0.32 and 0.46) by high-resolution neutron powder diffraction, magnetisation and specific heat over the temperature range 2 to 300 K. Our study has establised that the antiferromagnetic (AFM) state is weakened upon Lu substitution and that the Néel temperature TN shifts towards lower temperature with increasing Lu content. The replacement of the magnetic Ho3+ ion by the non-magnetic Lu3+ ion of smaller atomic radius, leads to a modification of the crystal field levels, as indicated by the specific heat measurements. Neutron diffraction data analysis reveals that the magnetic structure of undoped Ho2Fe2Si2C, which exhibits a commensurate, antiferromagnetic ordering of the Ho sublattice along the b-axis with a propagation vector k = [0, 0, 12], is maintained in the Lu-doped (Ho1−xLux)2Fe2Si2C compounds.

Impact of Co doping on the magnetic and transport properties of FeRh

FeRh undergoes a first-order phase transition from the antiferromagnetic (AFM) to ferromagnetic (FM) state at ∼370 K, which is highly sensitive to strain and compositional changes. In this study, we investigate the magnetic and electronic properties of Co-doped FeRh films fabricated using a co-sputtering technique, to address how the magnetic transition behavior is influenced by the doping in FeRh films. By adjusting Co sputtering gun currents (=0, 5, 8, and 10 mA), we achieve Co doping levels from 1 to 2 at. %, where initial Co atoms (for 5 and 8 mA) substitute Rh sites, while doped Co levels (for 10 mA) begin to occupy Fe sites with unchanged Co doping level of 2 at. %. We find that Co substitution significantly lowers the transition temperature, attributed to an enhancement of the FM phase due to the contribution of magnetic Co doping. Furthermore, the Co doping leads to a remarkable increment in the magnetoresistance ratio during the transition, reaching up to 190% for only 2 at. % Co doping, while keeping the magnetization change. The Hall effect measurements indicate a slight reduction in carrier density with Co doping, maintaining changes in carrier type across the phase transition. These results highlight the tunable magnetic phase transition and resistance changes in Co-doped FeRh films. This study provides valuable insights into the complex physics underlying the Co doping in FeRh films, emphasizing their scientific value in understanding the mechanism of the AFM–FM transitions in achieving high magnetoresistance.

Portable Nuclear Magnetic Resonance Spectrometer with Birdcage Coil for Non-destructive Testing and Analysis of Metallic Materials

Non-destructive testing (NDT) using nuclear magnetic resonance (NMR) spectroscopy for metallic materials is a cutting-edge technique that offers valuable insights into the structure, composition, and properties of metals without altering or damaging the material. NMR spectroscopy is a powerful analytical tool that uses the magnetic properties of atomic nuclei to provide detailed information about the molecular environment of samples. By subjecting metallic materials to NMR analysis, researchers and engineers can gain a deeper understanding of various aspects, such as the crystal structure, defects, impurities, and mechanical properties of metals. The NMR technique can detect the magnetic behavior of metal samples and provide a non-invasive tool for evaluating the quality, integrity and performance of materials. In summary, NMR-based non-destructive testing for evaluating metallic materials provides accurate, quantitative and reliable data that can support decision-making processes, optimize manufacturing methods and ensure the safety and reliability of metallic components. The ability of NMR to probe the atomic-level structure and dynamics of metals makes it an indispensable tool for research and industrial applications in fields ranging from metallurgy and engineering to aerospace and automotive industries. In this article, a portable NMR spectrometer has been designed, simulated and implemented from a small birdcage coil for the frequency range of 1 MHz to 10 MHz according to the static magnetic field. Finally, a portable NMR device for performing NDT of metallic materials is presented, which is created by using a suitable coil, a magnetic field of 230 µT and 95% homogeneity.

Modulation of ferromagnetism through electron doping in Pd-doped β-Ga2O3

The incorporation of magnetism into semiconductor materials offers promising opportunities for expanding their applications in spintronics. In this study, first-principles calculations are employed to investigate the defect energetics and magnetic properties of Pd-doped β-Ga2O3, where Pd atoms substitute for Ga atoms. The results reveal that Pd substitution at tetrahedrally coordinated Ga sites incurs significantly higher energy, favoring octahedral coordination instead. Under n-type doping conditions, Pd tends to stabilize in a negatively charged state, contributing to its magnetic behavior. A detailed analysis of the interaction between Pd-Pd pairs demonstrates that ferromagnetism can be effectively controlled by tuning the carrier concentration. Specifically, at optimal n-type carrier densities, a pronounced ferromagnetic interaction is observed, while this effect diminishes with further increases in electron concentration. The findings provide valuable insights into the defect structures, charge states, and magnetic properties of Pd-doped β-Ga2O3, offering a pathway to manipulating magnetic behavior in semiconductors via carrier concentration modulation, thus paving the way for future spintronic device applications.

Growth and magnetic properties of epitaxial thin films of the [formula omitted]-MAX phase (Mn[formula omitted]Sc[formula omitted])[formula omitted]GaC

i-MAX phases are quaternary variants of the nanolaminated MAX phases, with additional in-plane ordering of the M atoms. The combination of in-plane and out-of-plane ordering potentially gives rise to complex magnetic behaviour. The i-MAX phase (Mn2/3Sc1/3)2GaC has been synthesized in epitaxial thin film form on three different substrates, SiC-4H(001), MgO(111) and Al2O3(0001), by magnetron sputtering using elemental targets. Structural characterization by x-ray scattering and scanning transmission electron microscopy confirms the phase on all three substrates, although the highest crystal quality is obtained on SiC-4H(001). High-resolution images reveal the distinctive i-MAX structure, which is orthorhombic of space group Cmcm. Magnetic characterization reveals that the ground state is most likely antiferromagnetic. This confirms previous theoretical calculations which predicted an antiferromagnetic ground state and establishes the (Mn2/3Sc1/3)2GaC i-MAX phase as a potential candidate for antiferromagnetic spintronic applications.

Magnetic Behavior and Compensation Temperature in Sulflower-Like Nanostructures: A Monte Carlo Study

This study delves into the magnetic behavior of sulflower-like nanostructures, particularly focusing on compensation and blocking temperatures. Through the construction of a phase diagram detailing crystal and external magnetic fields (D/[Formula: see text], H/[Formula: see text], stable phases were identified, shedding light on how spin configurations evolve with variations in H/[Formula: see text] and D/[Formula: see text]. The analysis of blocking temperature ([Formula: see text]/[Formula: see text] and compensation temperature ([Formula: see text]/[Formula: see text] relative to [Formula: see text]/[Formula: see text], [Formula: see text]/[Formula: see text] and H/[Formula: see text] reveals intriguing patterns. Additionally, an examination of hysteresis cycles uncovers dynamic behavior, characterized by multiple loops and magnetization plateaus. These findings open promising avenues for spintronic applications of sulflower-like nanostructures, offering valuable insights into their magnetic behavior and potential utility in future technologies. This involves the fabrication of high-density data storage devices, where its tunable magnetic characteristics may result in the development of effective data manipulation and storage components.

Electronic, thermoelectric and magnetic properties of ternary telluride KAlTe2 and KInTe2 from theoretical perspective

First principles study has been applied to the anisotropic ternary KAlTe2 and KInTe2 materials. The energy of each material is optimized to the ground level through WIEN2k code and results are compared with the available theoretical and experimental findings. It is obtained from our results that materials have direct band gap and the calculated band gaps for KAlTe2 and KInTe2 are 1.68 eV and 0.931 eV, respectively. The direct band semiconductors are important for thermoelectric and optical devices. Theoretically the material KAlTe2 is investigated paramagnetic while KInTe2 is diamagnetic after applying GGA. The calculated numerical values of magnetic behavior are small, which suggests the materials exhibit weak magnetism. The semi-classical Boltzmann technique implemented in the BoltzTraP package was used to determine thermoelectric properties including the seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit (ZT). The seebeck Coefficient value for KInTe2 in N-types region is –11.99 µV/K, the chemical potential range have taken between 0.00 eV to –0.02 eV for the P-type calculated value is material 11.96–8.08 µV/K. The maximum seebeck Coefficient values for the materials KAlTe2 in the N-type region is –0.35 and 0.57 µV/K and P-type region is 5.5–6.7 µV/K, respectively. Calculated numeric values of ZT for both materials are high and materials suited for N-type doping and keeping excellent thermoelectric materials for newly developed semiconductor devices.

Magnetic field-assisted nanochain formation of intermixed catalytic Co-Pd nanoparticles.

Engineering on the nanoscale often involves optimizing performance by designing and creating new types of nanostructured materials. Multifunctional nanoparticles can be formed by combining elements that carry fundamentally different properties. The elements can be chosen based on the desired functionality, and by combining, e.g., magnetic, and catalytic elements, it is possible to self-assemble nanoparticles into catalytically active magnetic nanochains. However, mixing and assembling nanoparticles in a controlled way is challenging, and it is not obvious how the intermixing of the elements influences the properties of the individual nanoparticles. In this work, we synthesize and assemble intermixed magnetic and catalytic Cobalt-Palladium (Co-Pd) nanoparticles into multifunctional nanochains. The magnetic behavior is explored by studying the magnetic field-directed self-assembly of the nanoparticles into elongated nanochains. The catalytic properties are determined by measuring CO oxidation at elevated temperatures. Our results confirm that the magnetic and catalytic functionalities of the individual elements are retained when intermixed, which implies the potential to create nanochains with dual functionality that can be assembled in a controlled way.

Magnetic behavior of nanofilms prepared by assembling different Co ferrite nanoparticles

We study the magnetic characteristics of nanofilms composed of CoFe2O4 nanoparticles synthesized by thermal decomposition (TD) and self-combustion (SC) methods, assembled on glass substrates using the Langmuir-Blodgett technique. Despite both synthesis methods render crystalline Co ferrite nanoparticles, the differences in particle size and saturation magnetization are notable; however, both nanofilms reveal a ferrimagnetic behavior and display a significant surface contribution to the net magnetization at temperatures below 50 K. This effect is attributed to the nanoparticles' surface spins misaligning with the spins of the ordered core and freezing into a disordered structure. Effective anisotropy Keff values were determined, obtaining similar values to the bulk material (Keff ∼2 × 105J/m3) for the nanofilm made of TD nanoparticles, while the nanofilm prepared with SC nanoparticles presents an enhanced value (Keff=5 × 105J/m3). The temperature-dependent saturation magnetization curves were fitted with the modified Bloch's law and an additional term that corresponds to the frozen spins.

Investigation of structural, magnetic and morphological properties of Zinc and Cobalt-doped Nickel Ferrites

Abstract Nickel Ferrite nanocrystalline material doped with transition metal ions (Zn2+, Co2+) was obtained by chemical combustion method using respective nitrate hexahydrates and glycine as fuel. The phase purity of the prepared ceramic samples was ascertained using Powder X-ray diffraction (XRD) exhibiting an inverse cubic spinel structure with space group Fd 3 ‾ $\overline{\mathrm{3}}$ m. Lattice parameters follow the Vegard law, indicating a consistent lattice expansion. The formation of porous nanocrystalline ferrite was confirmed by Scanning Electron Microscopy (SEM) images and corroborated by Williamson-Hall analysis. Raman Spectroscopic analysis identified characteristic bands corresponding to vibrational modes of nickel ferrite (NiFe2O4) and revealed shifts in the peak position with doping by zinc (Zn) and cobalt (Co). Vibrating Sample magnetometry (VSM) analysis indicated varied magnetic behaviour with different dopants and concentrations highlighting the influence of cation substitution on magnetic properties. The specific saturation magnetization (M s ), remanent magnetization (M r ) and coercivity (H c ) are improved by the substitution of Zn2+ and Co2+ ions. This simple and cost-effective preparation technique holds promise for synthesizing high-quality nickel ferrite, which could find applications in magnetic and electronic devices.

Synthesis, characterization and magnetic behaviors of La1-xCsxMnO3 (0 ≤x ≤ 0.1) ceramics

In this paper, we focus on the Cs-doping effect at the La-site in La1-xCsxMnO3 (x = 0; 0.05 and 0.1) manganite. Synthesized powders via the sol-gel auto-combustion route have been characterized by structural and magnetic measurements. All samples crystallize into a rhombohedral structure with R 3‾ c space group as confirmed by Rietveld analysis of the X-ray diffraction (XRD) patterns. The diffraction analyses as function of temperature reveal a linear evolution of the structural parameters influencing the Jahn-Teller (J-T) distortion. Spherical nanoparticles have been observed by scanning electron microscopy (SEM). The energy-dispersive X-ray spectroscopy (EDS) analyses confirmed the expected presence of La, Cs, Mn and O ratio, as well as the phase purity of the synthesized materials. The polycrystalline grain structure was confirmed by transmission electron microscopy (TEM), where crystallite size obtained from TEM ranges from 21 nm to 120 nm as function of the composition and sintered temperature. The lattices fringes resolved in the high-resolution TEM (HRTEM) images confirmed the crystal rhombohedral symmetry of our compounds. X-ray photoelectron spectroscopy (XPS) studies demonstrate the mixed valence states of manganese ions (Mn4+ and Mn3+) in undoped as well as doped systems. The electron spin resonance (ESR) analyses confirmed the decreasing of the ferromagnetic ordering versus the increase of Cs doping. Soft ferromagnetism has been observed in all our La1-xCsxMnO3 (x = 0; 0.05 and 0.1) samples which can be attributed to the super exchange interaction between the magnetic ions. Surprisingly enough, the magnetization behavior is found to be a sum of ferromagnetic (FM), superparamagnetic (SPM) and paramagnetic (PM) contributions at low temperature (i.e. 4K). As expected, their behavior is PM at room temperature. This work shows how structural and magnetic properties can be greatly affected by small amount of La-substitution by Cs.

Magnetic properties and I‐V characteristics of DC magnetron sputtered [Co (0.2 nm)/Ni (0.4 nm)]10 thin films

AbstractA set of [Co(0.2 nm)/Ni(0.4 nm)]10 multilayers (MLs) thin films were fabricated on silicon and glass substrate under various distinct conditions (i) as‐prepared films without an under‐layer, (ii) films with a copper [Cu(2 nm)] underlayer (UL), (iii) films with an in situ annealed Ta/Cu UL during sputtering, and (iv) films with post‐annealing treatment, by using a DC magnetron sputtering machine. The [Co/Ni] MLs thin films prepared under various conditions exhibit in‐plane magnetic anisotropic behavior except as‐prepared films which show isotropic behavior. The maximum saturation magnetization was observed in the as‐prepared films prepared on both silicon and glass substrate. The Ta/Cu UL in situ annealing followed by post‐annealing films exhibit highest coercivity, moderate saturation magnetization but lowest squareness in contrast to the films deposited under other conditions. The I‐V curves of the films show diode like behavior with breakdown voltage of 42, 58, 14, and 21 V for [Co/Ni] MLs under four different conditions.

Systematic study of spin dependent electronic, mechanical, optoelectronic and thermoelectric properties of halide double perovskites K2CuCrZ6 (Z = Cl, Br): DFT-calculations

Since spintronic devices can operate at far higher speeds, with less power consumption, and with unlimited durability, it is a developing subject that might eventually replace traditional electronics. Double perovskites have strong spin polarization ferromagnetism, which makes them ideal materials for spintronics. Density Functional Theory has been used in the current study to examine the structural, optoelectronic, magnetic, and thermoelectric characteristics of K2CuCrCl6 and K2CuCrBr6. PBE-sol is used to compute exchange correlation potential, and mBJ potential is used to measure bandgap accurately. The two materials demonstrate a cubic structure and thermodynamic stability, as demonstrated by their respective volume optimization and negative formation energy values. Materials that are ferromagnetic can be identified by their exchange constant values and spin-based energy-volume optimization. It has been noted that the primary contribution in net magnetic moment resulting from exchange splitting and the source for ferromagnetism is the 3-d states of Cr. Additionally, studies of band structure and density-of-states reveal that materials are semiconducting, having indirect bandgap values of 1.3 eV and 1.2 eV for K2CuCrCl6 and K2CuCrBr6, respectively, and substantial ultraviolet absorption in the optical spectra of the materials. In conclusion, the study of thermoelectric characteristics involves the assessment of thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit (ZT). K2CuCrCl6 and K2CuCrBr6 both exhibit a high ZT, with values of 0.77 and 0.71, respectively. The findings of electronic and magnetic characteristics of K₂CuCrZ₆ (Z = Cl, Br) reveal that these investigated materials hold significant potential for applications in advanced technologies like spintronic and optoelectronic devices in which their stability and tunable magnetic behavior could be leveraged to develop versatile and more efficient components.