Metallic Character Research Articles

From √3 × √3 R30°-Arsenene To 5 × 5-Arsenene on Ag(111): An Atomic Reversible Phase Transition

Abstract Two dimensional (2D) √3 × √3 R30°-As, has been discovered on Ag(111)1 × 1 surface, by depositing 1 monolayer of As, keeping the silver substrate at a temperature of ~ 450 °C, while a 2D 5 × 5 reconstruction, attributed to arsenene, appeared at a lower temperature of ~ 350 °C. The two √3 × √3 R30°-As and 5 × 5-arsenene surface reconstructions were experimentally investigated by means of low electron energy diffraction, and Auger electron spectroscopy, while the first-principles calculation, by using density functional theory, confirmed their atomic configurations, surface stability, and the prediction that the √3 × √3 R30°-As reconstruction, can be considered as a new allotropic form of arsenene, exhibiting electronic structure with metallic character. A reversible structural phase transition, from the 2D √3 × √3 R30°-arsenene to the 5 × 5-arsenene surface reconstruction, induced by electron-beam irradiation, and recovered to the √3 × √3 R30°-As, by annealing, was observed, opening a new path to study reversible phase transitions in elemental epitaxial two-dimensional materials.

A Low-Symmetry Copper Benzenehexathiol Coordination Polymer with In-Plane Electrical Anisotropy.

Electrically conductive coordination polymers (ECCPs), particularly those incorporating benzenehexathiol (BHT) ligands, are emerging as a distinctive class of electronic materials with tunable semiconducting and metallic properties. However, the exploration of novel ECCPs with low-symmetry structures and electrical anisotropy remains under development. Here, we report the on-water surface synthesis of a novel ECCP, namely Cu5BHT, which exhibits a low-symmetry structure and unique in-plane electrical anisotropy that differs from the well-known Cu3BHT phase. Utilizing imaging and diffraction techniques, we elucidate the unit cell and crystal structure of Cu5BHT, revealing an asymmetric arrangement of the kagome resembling lattice connected by two different secondary building units: square planar CuS4 and non-planar Cu2S4. Theoretical studies indicate that Cu5BHT is metallic and exhibits in-plane electrical anisotropy due to the structure arranged in interconnected well-conducting CuS4 chains and less-conducting Cu2S4 slabs oriented along single crystal direction. Single-crystal electrical measurements confirm a metallic character characterized by the increase of conductance upon cooling. Notably, the measured conductance along different crystal directions within the ab plane unambiguously reveals a significant anisotropy, with an anisotropic factor reaching ~8. This work demonstrates a novel low-symmetry ECCP and highlights its potential for achieving in-plane electrical anisotropy.

A Low‐Symmetry Copper Benzenehexathiol Coordination Polymer with In‐Plane Electrical Anisotropy

Electrically conductive coordination polymers (ECCPs), particularly those incorporating benzenehexathiol (BHT) ligands, are emerging as a distinctive class of electronic materials with tunable semiconducting and metallic properties. However, the exploration of novel ECCPs with low‐symmetry structures and electrical anisotropy remains under development. Here, we report the on‐water surface synthesis of a novel ECCP, namely Cu5BHT, which exhibits a low‐symmetry structure and unique in‐plane electrical anisotropy that differs from the well‐known Cu3BHT phase. Utilizing imaging and diffraction techniques, we elucidate the unit cell and crystal structure of Cu5BHT, revealing an asymmetric arrangement of the kagome resembling lattice connected by two different secondary building units: square planar CuS4 and non‐planar Cu2S4. Theoretical studies indicate that Cu5BHT is metallic and exhibits in‐plane electrical anisotropy due to the structure arranged in interconnected well‐conducting CuS4 chains and less‐conducting Cu2S4 slabs oriented along single crystal direction. Single‐crystal electrical measurements confirm a metallic character characterized by the increase of conductance upon cooling. Notably, the measured conductance along different crystal directions within the ab plane unambiguously reveals a significant anisotropy, with an anisotropic factor reaching ~8. This work demonstrates a novel low‐symmetry ECCP and highlights its potential for achieving in‐plane electrical anisotropy.

Theoretical exploration of structural, electronic, elastic, mechanical, and thermodynamic properties of MgCu4Sn intermetallic compound for engineering applications: first-principle calculations

The structural, electronic, elastic, mechanical, and thermodynamic properties of the ternary MgCu4Sn intermetallic compound are investigated by means of first-principle calculations within density functional theory (DFT), in combination with the quasi-harmonic Debye model. Local density approximation (LDA) and generalized gradient approximation (GGA) are made for electronic exchange–correlation potential energy. The lattice constant is in good agreement with experimental data. We determine the elastic constant tensor of the compound from the calculated stress–strain relation in both approximations. Once the elastic constants are obtained, the bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν, anisotropy factor A, and the ratio B/G for MgCu4Sn compound were deduced using Voigt-Reuss-Hill (VRH) approximation. The ground-state structure of MgCu4Sn is predicted to be thermodynamically and mechanically stable. The obtained band structure and density of states reveal metallic character of MgCu4Sn. The calculation results show also that this intermetallic crystal is a stiff, elastically anisotropic and ductile material. The Debye temperature is also determined from elastic constants. The temperature dependence of the constant volume heat capacity Cv, the entropy S, and the volumetric thermal expansion coefficient α in a quasi-harmonic approximation have been obtained from calculated energy E as a function of the volume V of a MgCu4Sn crystal and discussed for the first report.

Effect of the Ti2CT x (T x = O, OH, and H) Functionalization on the Formation of (TiO2)5/Ti2CT x Composites.

First-principles density functional theory calculations are carried out on the (TiO2)5 cluster supported on the Ti2CT x (0001) surface with different chemical terminations, i.e., -H, -O, and -OH, to study the interaction and understand the Ti2CT x functionalization effect on the formation of (TiO2)5/Ti2CT x composites. Results show an exothermic interaction for all cases, whose strength is driven by the surface termination, promoting weaker bonds when the MXene is functionalized with H atoms. For Ti2CH2 and Ti2C(OH)2 MXenes, the interaction is accompanied by a charge transfer towards the titania cluster. All adsorptions are accompanied by a significant structural deformation of the titania nanocluster. The analysis of the density of states of (TiO2)5/Ti2CH2 and (TiO2)5/Ti2C(OH)2 composites shows a clear almost metallic character with titania-related states close to the Fermi level. However, for (TiO2)5/Ti2CO2, the band positions are similar to those of a Type-I heterojunction. Overall, the MXene surface termination influence on the TiO2/MXene interaction is unveiled, providing more stable composite formations when the MXene surface is functionalized with -H and -OH groups, where the adsorption process is accompanied by significant charge transfer.

From RTA to Conventional Annealing: Impact on Optical Losses and Metallic Character of TiN Films

From RTA to Conventional Annealing: Impact on Optical Losses and Metallic Character of TiN Films

Investigation of the Physical Attributes of Sr2GeCrO6, Sr2MgMoO6, Ba2MgMoO6, Ba2ZnMoO6, and Ba2HgWO6 Double Perovskite Oxides

A density functional theory‐based study on the physical properties of significant double perovskite oxides Sr2GeCrO6, Sr2MgMoO6, Ba2MgMoO6, Ba2ZnMoO6, and Ba2HgWO6 has been conducted using the Vienna Ab initio Simulation Package and WIEN2K code. Structural analysis reveals the simple cubic crystal structure of double perovskite oxides. Phonon properties indicate the dynamical stability of Sr2GeCrO6, Ba2MgMoO6, and Ba2ZnMoO6 compounds. The band structure analysis indicates the metallic character of Sr2GeCrO6. However, generalized gradient approximation of Perdew–Burke–Ernzerhof and modified Becke–Johnson both suggest the indirect semiconducting nature of Ba2MgMoO6 and Ba2ZnMoO6. The crystal orbital Hamilton population (–COHP) examination evidences the strongest bonding interactions of O–Ba in these perovskite oxides. Both Ba2MgMoO6 and Ba2ZnMoO6 compounds exhibit p‐type character, as indicated by the partial charge density distributions in the highest occupied molecular orbital and lowest unoccupied molecular orbital (LUMO) orbitals, which govern the band edges near Fermi level. LUMO orbitals are located on Mo and O atoms and are composed of heteronuclear s‐ and p‐type interactions. The investigation comprehensively analyzes calculated optoelectronic properties, including complex dielectric function, optical conductivity, loss function, refractive index, and so on. These parameters are examined in detail, offering profound insights into the materials’ optical and electronic characteristics.

Structural characterization of cage clusters assembled borophene and implication for cathode electrocatalysts in Li–O2 batteries

The successful fabrication of quasi-freestanding bilayer borophene in experiments, combined with its superior metallic character, has propelled it to a rising star among two-dimensional materials, making it highly promising for applications in micro-electronic devices. Using first-principles calculations, we comprehensively explore and characterize cage cluster assembled borophenes through various methods for experimental references. The simulated scanning tunneling microscope (STM) images under diverse bias voltages exhibit distinct morphologies and closely associated with the partial densities of states (PDOS) of the surface boron atoms. High-resolution and large-scale simulated transmission electron microscope (TEM) images are investigated to detect the internal crystal structures, facilitating better identification of non-monolayer borophenes. The partial densities of states, electronic localization functions and Mulliken bond populations have been calculated to analyze the differences of morphology in STM and TEM images. Furthermore, simulated X-ray diffraction (XRD), Raman, and infrared (IR) spectra are characterized to further assist in distinguishing the phases of borophene. In light of ultrahigh stability and excellent metallic character, cluster assembled borophene of P3¯m1 symmetry act as cathode materials of Li-O2 battery with lower overpotential in oxygen evolution reaction (OER) than oxygen reduction reaction (ORR) processes. The overpotential is closely related to the adsorption strength of LiO2 and Li2O2 intermediates on surface of boron sheets. These theoretical results offer crucial guidance for the experimental identification of borophenes and suggest that the new type of cluster assembled systems might be suitable for the cathode materials of future Li-O2 batteries.

Production and electronic transport in thin films of strontium iridate

The results of the study of epitaxial thin films of SrIrO3 are presented, data on growth technology, crystal structure and electronic transport are presented. In SrIrO3 films received in a mixture of Ar and O2 gases, the dependence of resistance on temperature has a metallic character. For the films deposited in pure argon, the resistance versus temperature curves shows both a metallic and a dielectric behavior. It depends on the deposition pressure and the deposition temperature. The activation energy was calculated for dielectric samples and compared with the activation energy for Sr2IrO4 films.

Microstructure Morphology of Chemical and Structural Phase Separation in Thermally Treated KxFe2-ySe2 Superconductor.

The iron-based KxFe2-ySe2 superconductor displays chemical, structural and electronic phase separation at nanoscale to microscale, leading to the coexisting metallic phase embedded in an antiferromagnetic host matrix. The metallic character of the system is believed to arise from a percolative granular network affecting its transport in the normal as well as in the superconducting state. This percolative network can be manipulated and controlled through thermal treatments. In this study, we have used scanning X-ray micro-fluorescence to visualize morphology of the chemical phase separation coupled to the percolation in KxFe2-ySe2, manipulated by two distinct thermal treatments, i. e., fast quenching and slow cooling. We find a differing spatial correlation between Fe and K distributions in the two samples, ascribed to a different degree of Fe vacancy ordering. We have also identified an intermediate phase that acts as an interface between the two main phases. The high temperature quenching produces directionally oriented clustered microstructure in which the percolation threshold is lower and hence a more effective transport networks. Instead, the slow cooling results in larger interfaces around the percolation threshold that seems to affect the superconducting properties of the system. The results provide a quantitative characterization of microstructural morphology of differently grown KxFe2-ySe2 showing potential for the design of electronic devices based on sub-micron scale chemical phase separation, thus opening avenues for further studies of complex heterogeneous functional structures.

Comparison between Iridium Oxide- and Iridium Metal-Based Anode Catalysts during Intermittent Operation in PEM Water Electrolyzers

While lifetimes of up to 100,000 h have been reported for proton exchange membrane water electrolyzers (PEMWEs), the impact of dynamic operation on PEMWE lifetime requires further investigation [1]. Therefore, accelerated stress tests (ASTs) have been developed to assess degradation effects triggered by dynamic operation on a shorter time scale. Although voltage cycling can be easily employed to focus on catalyst degradation, many operation effects of a real system, such as gas crossover during idle periods, can only be simulated by such tests [2].Weiß et al. [3] developed an AST comprised of steps at high (3 A cm-2) and low (0.1 A cm-2) current densities, followed by an idle period at open circuit voltage (OCV) in order to mimic dynamic operation and shutdown of a PEMWE. When operating the cell at differential pressure (absolute pressures of 1 bar | 10 bar in anode/cathode compartment), H2 permeating through the membrane from the cathode into the anode compartment during the idle periods reduces the surface of the crystalline IrO2 catalyst (the most commonly used catalyst material for PEMWEs) to metallic Ir. Upon subsequent operation at high current densities and thus potentials, Ir is re-oxidized to an amorphous, hydrous iridium oxide. This amorphous oxide is known to exhibit a higher activity for the oxygen evolution reaction (OER), but a lower stability than crystalline IrO2 [4].This study aims to investigate the degradation of iridium oxide- and iridium metal-based anode catalyst layers during the above described OCV-AST developed by Weiß et al. [3]. A Pt-coated Ti-PTL is used to mitigate the buildup of contact resistances at the electrode/PTL interface [5]. IrO2/TiO2- and Ir/TiO2-based anode electrodes (with loadings of 1.7 – 1.9 mgIr cm-2) are coated onto a Nafion™ 212 membrane by using the decal transfer method, together with a Pt/C-based cathode (0.3 mgPt cm-2). These membrane electrode assemblies (MEAs) with the different anode catalysts are tested in 5 cm2 single-cells for approximately two weeks of intermittent operation. The Ir/TiO2 catalyst loses its metallic character in the two-week OCV-AST, as evidenced by the loss of hydrogen underpotential deposition features in the cyclic voltammogram (see region I in Fig. 1), which are well-defined at the beginning-of-test (BoT; blue line in Fig. 1) and smeared out at end-of-test (EoT, red line) [6]. Instead, features attributed to hydrous iridium oxide appear (see region II in Fig. 1), as this oxide is grown electrochemically at high potentials [4,6]. The evolution of this redox feature has been reported to also occur with the IrO2/TiO2 catalyst, indicating the transition of the less active crystalline to the amorphous iridium oxide with a higher OER activity [3].This study aims to deepen the understanding of change in the iridium oxidation state and in its OER activity during intermittent operation as well as its implications on voltage losses. We will further investigate the impact of different operating conditions on the degradation of the two different catalysts. A detailed electrochemical characterization will be supported by ex situ X-ray diffraction and -absorption spectroscopy measurements, further exploring the oxidation state of the catalyst materials.

Irida-graphene as a high-performance anode for sodium batteries

Clean energy storage is in the spotlight of the scientific community, as is the development of alternatives to the negative impact of conventional lithium-based batteries; therefore, sodium-ion batteries (SIBs) have emerged due to the abundant Na resources. In this sense, the performance of irida-graphene (IG), a 2D carbon allotrope with metallic character, and geometrically formed by 3-, 6- and 8- carbon rings, is computationally investigated for Na storage by density functional theory (DFT) simulations. The maximum Na capacity in the IG is 24 atoms, a ratio of 1 Na to 2C (1:2), with adsorption energies from −1.42 eV (single Na) to −0.38 eV (24 Na), demonstrating its electrochemical stability. The Na mobility was analyzed, indicating a high diffusion rate (3.11 × 10−5 cm2/s at 300 K) associated with a very small diffusion barrier (0.09 eV). The operating open circuit voltage (OCV) ranges from 0.32 to 1.42 V, which is suitable for a safety battery application. Finally, the Na storage capacity is 1022 mAhg−1, surpassing many commercial anodes and competitive with other structures. The results highlight the IG potential as an effective and safe anode material for SIBs.

Efficient Photocatalytic Hydrogen Production Using In-Situ Polymerized Gold Nanocluster Assemblies.

Gold nanoparticles (NPs) are widely recognized as co-catalysts in semiconductor photocatalysis for enhancing hydrogen production efficiency, but they are often overlooked as primary catalysts due to the rapid recombination of excited-state electrons. This study presents an innovative gold-based photocatalyst design utilizing an in situ dopamine polymerization-guided assembly approach for efficient H2 generation via water splitting. By employing gold superclusters (AuSCs; ≈100nm) instead of ultra-small gold nanoclusters (AuNCs; ≈2nm) before polymerization, unique nanodisk-like 3D superstructures consisting of agglomerated 2D polydopamine (PDA) nanosheets with a high percentage of uniformly embedded AuNCs are created that exhibit enhanced metallic character post-polymerization. The thin PDA layer between adjacent AuNCs functions as an efficient electron transport medium, directing excited-state electrons toward the surface and minimizing recombination. Notably, the AuSCs@PDA structure shows the largest potential difference (26.0mV) compared to AuSCs (≈18.4mV) and PDA NPs (≈14.6mV), indicating a higher population of accumulated photo-generated carriers. As a result, AuSCs@PDA achieves a higher photocurrent density, improved photostability, and lower charge transfer resistance than PDA NPs, AuSCs, or AuNCs@PDA, with the highest hydrogen evolution rate of 3.20mmol g-1h-1. This work highlights a promising in situ polymerization strategy for enhancing photocatalytic hydrogen generation with metal nanoclusters.

A metallic lithium anode for solid-state batteries with low volume change by utilizing a modified porous carbon host

Lithium metal is a promising negative electrode material for solid-state batteries (SSBs). However, uncontrolled lithium deposition and stripping cause several issues during cycling. Herein, the microporous carbon YP-50F and its modifications obtained by thermal ethene-based chemical vapor deposition (CVD) are investigated as 3D host to accommodate and control the deposition of metallic lithium. In half-cells vs. lithium, the CVD-YP composite electrode with Li6PS5Cl electrolyte shows significantly higher initial coulombic efficiency (79.5 %) than the pristine carbon (55.3 %) due to the reduction of side reactions. The metallic character of the deposited lithium is evidenced by 7Li Nuclear Magnetic Resonance spectroscopy. However, full cells with nickel-rich NCM (LiNi0.9Co0.05Mn0.05O2) positive electrode and CVD-YP composite negative electrode show reasonable performance over 50 cycles without occurrence of (micro-) short-circuits (in contrast to 2D reference electrodes). In addition, small prototype pouch cells are investigated and the thickness change during (dis)charging is less than one third compared to a bare lithium metal electrode. This demonstrates low breathing behavior of the CVD-YP electrode and confirms the reversible storage of metallic lithium within the 3D carbon-based composite electrode.

Structure, Synthetic Pathway, and Properties of Metastable Phosphorus Carbide, P4C3.

Due to electronegativity (EN) differences, changing from C3N4 to P4C3 is not as trivial as simply replacing nitrogen by phosphorus in the C3N4 structure. Hence, the nonexistent P4C3 phase is nominally the higher-homologue analogue of the well-known C3N4, but its structure and properties are practically unknown for fundamental reasons. Here we predict, by means of an extensive structure search, three energetically favorable yet metastable P4C3 phases adopting space groups P1̅, Cm, and Cmmm, followed by designing their synthetic routes. Different from the planar structural motifs of C3N4, P4C3 is likely to adopt various "puckered" (as regards the P atoms) forms, mainly related to the EN difference between nitrogen and phosphorus, the difference in atomic size, and also less favorable sp orbital mixing for phosphorus related to primogenic repulsion; hence, the P substructures are characterized by single and fractional P-P bonds with rectangular/linear motifs or those resembling simple-cubic P, including multicenter bonding as a function of the large electron count. As regards the carbon substructures, infinite polyacetylene-like motifs, carbon dimers, and infinite chains of cyclopentadienyl-like and polyphenyl-like units are predicted, with C-C bond orders larger than one. Band structure analyses indicate the metallic character of these three phases. The P1̅ polymorph exhibits a Dirac cone, whereas the Cmmm phase, being composed of metallic "phosphorene" units and infinite polyphenyl units, might show potential in applications, e.g., battery electrodes. Moreover, the monolayer of the P1̅ polymorph should be easy to exfoliate and exhibit a large anisotropy with regard to mechanical and electronic properties. The synthesis of P4C3 defining a new class of IV3V4 compounds should be attempted due to its predicted structural and physicochemical properties.

First principles calculations of physical properties of the CeCu2Si2 material

Using local density approximation functional computations, LSDA (local spin density approximation) and mBJ (modified Becke-Johnson) for exchange-correlation interactions, we examined the combination CeCu2Si2, concentrating on its many physical properties. This work used the WC-GGA method to compute the elastic characteristics of CeCu2Si2 material, and the results indicate that unstrained CeCu2Si2 is more brittle. The density of states exhibits the metallic character of the chemical, in agreement with the inference made from the band structure. We also assessed several optical characteristics, such as real and imaginary optical conductivity, electronic energy loss, absorption coefficient, refractive index, and extinction coefficient. We also looked at the electronic components of thermal conductivity, electrical conductivity, Seebeck coefficient, and electronic conductivity. The compound's Seebeck coefficient values are negative, indicating p-type behavior. A thorough analysis of the data is presented, along with important details regarding the CeCu2Si2 compound's characteristics.

STRUCTURAL AND ELECTRONIC PROPERTIES OF 2D MOS2 DOPED WITH SELECTED 3d TRANSITION METALS: A DFT STUDY

2D Molybdenum Disulfide (MoS2) has aroused a lot of intense interest in the recent past, due to the modification capabilities in its structural and electronic properties following the substitutional doping with 3d transition metals. Limited studies exist that have explored transition metal dopants as possible optimization route towards tuning of 2D MoS2 in order to achieve superior structural and electronic properties. In this study, Density Functional Theory has been used to investigate the structural and electronic properties of 2D MoS2 doped with Ti, Fe, Cu, Zn and Cd maintained at a concentration of 2.38% to ensure minimal distortion of structure and stability. Results show negligible changes in lattice constants after substituting the Mo atom with the 3d transitional metal dopants. Further, the energy band gap of 2D MoS2 doped with Ti was found to widen by 6.59% compared to pristine while those doped with Cu, Zn and Cd was found to introduce new states at the edges of valence and conduction bands resulting in band gap narrowing. 2D MoS2 doped with Fe was found to introduce metallic character. Therefore, judicious introduction of dopants in 2D MoS2 can yield in realization of devices for wide range of applications.

Imaging Ferroelastic Domain Walls in Hybrid Improper Ferroelectric Sr3Sn2O7.

We combined synchrotron-based near field infrared spectroscopy and atomic force microscopy to image the properties of ferroelastic domain walls in Sr3Sn2O7. Although frequency shifts at the walls are near the limit of our sensitivity, we can confirm semiconducting rather than metallic character and widths between 20 and 60 nm. The latter is significantly narrower than in other hybrid improper ferroelectrics like Ca3Ti2O7. We attribute this trend to the softer lattice in Sr3Sn2O7, which may enable the octahedral tilt and rotation order parameters to evolve more quickly across the wall without significantly increased strain. These findings are crucial for the understanding of phononic properties at interfaces and the development of domain wall-based devices.

Magneto-electronic and optoelectronic attributes of half-Heusler VXPt (X = Br, Se) alloys: A first-principles study

High-spin polarized magnetic materials might be useful in spintronics applications. The spin-polarized magnetic, optical, electronic and structural attributes of half-Heusler VXPt (X = Br, Se) alloys were theoretically explored and calculated using the WIEN2k code. The ground states of the structures are optimized, and the bulk moduli and lattice constants are computed. The values obtained from the formation energies show their stability. For VBrPt, an energy gap is present in major and minority spin carriers, while for VSePt, major spin carriers exhibit an energy gap and metallic character is seen in minority spin carriers. The band structures are further illustrated deeply through the investigation of density of states. The electron density graphs depict the ionic bonding in both alloys. The magnetic moments are additionally assessed, and the recorded values support the magnetic characteristics of VBrPt and VSePt. The assessment of how the studied alloys react to light is determined by computing various parameters. The imaginary component and absorption coefficient anticipate substantial light absorption within the visible region. The calculated outcomes unveiled the potential of the examined alloys for applications in spintronics.

Doping effects in strontium hexaferrite: Theoretical and experimental analysis

Hexagonal ferrites based on SrFe12O19 (SFO) are vital materials in the field of permanent magnets, valued for their cost-effectiveness and reliable magnetic properties, making them a more affordable alternative to rare-earth permanent magnets. This study focuses on understanding the doping effects of commonly used elements in SFO system. DFT calculation results show that doping La or La-Co can enhance the phase stability of SFO, in which Co has a preference for the 4f1 sites of Fe. The total magnetic moment was observed to slightly decrease with La doping, whereas it exhibited an increasing trend with La-Co and La-Ca-Co co-doping and the largest increase of 6.5 % can be obtained in Sr2LaCaFe44Co4O76 (SLCFCO). The increase in the total magnetic moment is mainly attributed to the smaller antiferromagnetic moment of Co than that of Fe on 4f1 sites, as well as the reduction in the antiferromagnetic Fe moments at 4f1 and 4f2 sites. The total density of states indicates a transition from semiconductor behavior to a metallic character both in the La-Co and La-Ca-Co doped versions. The experimental results validate the theoretical predictions, confirming enhancements in magnetic performance. The saturation magnetization increased from 63.86 Am2/kg in SrFe11.7O19 (SFO) to 67.53 Am2/kg in Sr0.4La0.4Ca0.2Fe10.5Co0.5O19 composition. These findings provide a vital understanding of tuning the magnetic and electronic properties in doped SFO, which will enable the development of advanced applications in magnetic materials.