Exchange Constants Research Articles

Harnessing the half-metallicity and thermoelectric insights in Cs2AgMBr6 (M = V, Mn, Ni) double halide perovskites: A DFT study

Herein, we undertake a detailed exploration of the structural stability, magneto-electronic behavior, and thermoelectric properties of Cs₂AgMBr₆ (M = V, Mn, Ni) halide double perovskites using first-principles approach. The study commences with a meticulous assessment of both structural stability and thermodynamic properties employing various metrics. Energy minimization across different phases, utilizing the Birch-Murnaghan equation of state, confirms the ferromagnetic phase as energetically favoured, supported by Curie-Weiss constants of 98 K, 100 K, and 150 K for V, Mn, and Ni-based perovskites, respectively. Mechanical properties, including hardness, stiffness, ductility, and fracture strength, are derived from the simulated elastic constants, ensuring the mechanical stability of the materials. Electronic structure analysis, performed using the PBE-GGA and GGA + mBJ functionals, reveals that Cs₂AgMBr₆ compounds exhibit half-metallic ferromagnetism, with 100 % spin polarization at the Fermi level. Analysis of the partial density of states highlights the half-metallic ferromagnetic mechanism, confirming predominant ferromagnetic order through parameters such as the exchange splitting energy (Δx), p-d exchange interaction energy (Δx(p-d)), crystal-field energy (Ecrys), and exchange constants (N₀α and N₀β). The negative values of the exchange constants further validated the dominant ferromagnetic order in both s-d and p-d interactions, with unpaired electrons contributing magnetic moments of 2 μB for V, 4 μB for Mn, and 1 μB for Ni-based perovskites. Also, the Curie temperatures are calculated as 385 K, 747 K, and 204 K for V, Mn, and Ni-based perovskites. The overall findings, which reveal 100 % spin polarization and high zT values, underscore the significant potential of Cs₂AgMBr₆ halide perovskites for advancing spintronics and thermoelectric applications.

Study of Optoelectronic, Magnetic, and Thermoelectric Properties of Sr2XOsO6 (X = Y, Lu, Sc) Double Perovskites for Spintronic and Data Storage Devices

Advancement in electronic device miniaturization coupled with the precise control over their electromagnetic and transport properties, holds great promise for realizing practical quantum computing devices. Double perovskites, known for their stability, non-toxicity, and spin-polarized characteristics, are particularly appealing for spintronics applications. In this communication, we investigate the role of 6d-electrons of Os in regulating the magnetic properties in Sr2XOsO6 (X = Y, Lu, Sc) using theoretical methods with the WIEN2k code. The computed formation energies (-3.04, -2.91, and -2.82 eV) confirm the thermodynamic stability of these compositions. Analysis of the band structures and DOS exhibit ferromagnetic semiconducting character, elucidated through exchange constants and energies. This computation highlights the essential role of basic hybridization processes, crystal field effects, and exchange energy in generating ferromagnetic character driven by electronic spin. The analysis of optical behavior against photon energy (eV) reveals the maximum absorption in the UV region. Furthermore, the calculated values of σ/τ, ke/τ, S, χ, PF, and ZT in the temperature range of 200-800 K highlight the potential of these compounds for thermoelectric applications. This comprehensive analysis underscores the suitability of Sr2XOsO6 (X = Y, Lu, Sc) for advanced electronic and spintronic technologies.

Scaling of static and dynamical properties of random anisotropy magnets

Recently observed scaling in the random-anisotropy model of amorphous or sintered ferromagnets is derived by an alternative method and extended for studying the dynamical properties in terms of the Landau-Lifshitz equations for spin blocks. Switching to the rescaled exchange and anisotropy constants allows one to investigate the dynamics by using a reduced number of variables, which greatly speeds up computations. The proposed dynamical scaling is applied to the problem of microwave absorption by a random anisotropy magnet. The equivalence of the rescaled model to the original atomic model is confirmed numerically. The method is proposed as a powerful tool in studying static and dynamic properties of systems with quenched randomness.

DFT study of structural, electronic, magnetic, elastic, and thermoelectric properties of Ta-based half-Heusler alloys CsTaX (X = C, Si, and Ge) for spintronics and thermoelectric technologies

The structural, electronic, elastic, magnetic, and thermoelectric characteristics of three novel Ta-based half-Heusler alloys, CsTaC, CsTaSi, and CsTaGe, have been investigated using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within the density functional theory (DFT). The volume-optimization graphs show that all compounds are stable in the ferromagnetic (FM) phase. Half-Metallicity of these compounds is confirmed by the density of states (DOS) and band structures. The total magnetic moment for CsTaC is 6 μB, and for CsTaX (X = Si, Ge) is 2 μB. The negative pd exchange energy and exchange constants confirm ferromagnetism. The values of Pugh’s ratio (B/G) and Poisson’s ratio (v) reveal that CsTaC is ductile and CsTaX (Si, Ge) is brittle. The thermoelectric response is estimated using the BoltzTraP code, demonstrating that at room temperature, maximum ZT values for CaTaC, CsTaSi, and CsTaGe are 0.99, 0.97, and 0.90, respectively. Consequently, CsTaX (X = C, Si, and Ge) are suitable candidates for spintronic and thermoelectric technologies.

Antiferromagnetic to ferromagnetic phase transition as a transition to partial ordered spins. Application to La1−xCaxMnO3 in the doping range x ≥ 0.50

Magnetic state is a partial ordered state if only part of the electrons in the system give contribution to the magnetic order. We study Heisenberg model of two sublattice spin system, on the body-centered cubic lattice, with antiferromagnetic nearest neighbors exchange of sublattice A and B spins and two different ferromagnetic exchange constants for sublattice A (JA) and B (JB) spins. When JA>JB the system undergoes transition from paramagnetism to ferromagnetism at Curie temperature TC. Only the sublattice A spins give contribution to the magnetization of the system. Upon cooling, the system possesses ferromagnetism to antiferromagnetism transition at Néel temperature TN<TC. Below TN sublattice A and B electrons give contribution to the magnetization. The transition is a partial ordered transition. There is thermodynamic evidence for this transition in the magnetic specific heat of the system. As a function of temperature there are two maxima. At high temperature TC it is λ-type. At lower temperature TN it characterizes the transition from ferromagnetism to antiferromagnetism. As an example of ferromagnetism to antiferromagnetism partial ordered transition we consider the material La1−xCaxMnO3 in the doping range x≥0.50. Our calculations reproduce the experimental magnetization-temperature curve.

Two-dimensional Cr2Cl3S3 Janus magnetic semiconductor with large magnetic exchange interaction and high-TC

Abstract The two-dimensional (2D) Janus monolayers are promising in spintronic device application due to their enhanced magnetic couplings and Curie temperatures. Van der Waals CrCl3 monolayer has been experimentally proved to have an in-plane magnetic easy axis and a low Curie temperature of 17 K, which will limit its application in spintronic devices. In this work, we propose a new Janus monolayer Cr2Cl3S3 based on the first principles calculations. The phonon dispersion and elastic constants confirm that Janus monolayer Cr2Cl3S3 is dynamically and mechanically stable. Our Monte Carlo simulation results based on magnetic exchange constants reveal that Janus monolayer Cr2Cl3S3 is an intrinsic ferromagnetic semiconductor with T C of 180 K, which is much higher than that of CrCl3 due to the enhanced ferromagnetic coupling caused by S substitution. Moreover, the magnetic easy axis of Janus Cr2Cl3S3 can be tuned to the perpendicular direction with a large magnetic anisotropy energy (MAE) of 142 μeV/Cr. Furthermore, the effect of biaxial strain on the magnetic property of Janus monolayer Cr2Cl3S3 is evaluated. It is found that the Curie temperature is more robust under tensile strain. This work indicates that the Janus monolayer Cr2Cl3S3 presents increased Curie temperature and out-of-plane magnetic easy axis, suggesting greater application potential in 2D spintronic devices.

Investigating magnetic properties and Curie temperatures of FeX2 (X=S, Se, Te) monolayers

In recent years, there has been a growing interest in two-dimensional magnetic materials. With their unique properties and tunable characteristics, magnetic monolayers hold significant potential for the next-generation devices. This study employs the first principles calculations to examine the electronic, structural, and magnetic properties of the hexagonal and trigonal FeX2 (X=S, Se, Te) monolayers. The calculations show that only two configurations are dynamically stable which are hexagonal FeS2 and FeTe2. Both H-FeS2 and H-FeTe2 monolayers exhibit metallic behavior in PBE calculations. Furthermore, the results indicate that these monolayers also exhibit ferromagnetic behavior. This ferromagnetic ordering suggests significant interactions between the magnetic moments. The magnetic exchange constants are determined by using 2D Ising model. After determining the magnetic exchange constants, a Monte Carlo simulation is performed to obtain the Curie temperature. Furthermore, the influence of the Hubbard U parameter on the electronic and magnetic structure was also examined, revealing significant modifications in the band structure and magnetic moments. Additionally, magnetic exchange constants were calculated for the PBE+U case, as well as using the TB2J method, to provide a comprehensive understanding of the magnetic properties of the stable structures.

Ab initio analysis of structural, electronic, magnetic, thermodynamic, and elastic properties of Half Heusler alloys ZMnAs (Z = Be, Mg) for spintronics applications

In this study, the structural, electronic, magnetic, thermodynamic, and elastic attributes of ZMnAs (Z = Be, Mg) have been investigated. These Half-Heusler alloys exhibit stability in the ferromagnetic state (FM), as demonstrated by optimization-related energy release. The half-metallicity (HM) of these compounds is examined through the band structures and density of states (DOS). In addition, the crystal field and exchange energies are reported to confirm the control of electron spin. Additionally, the double exchange process and exchange constants were premeditated. In this case, ferromagnetism (FM) is caused by the quantum exchange of electrons, as evidenced by the negative pd exchange energy and the exchange constants, rather than being a result of clustering effects. The quasi-harmonic Debye model, included within the Gibbs code, was utilized to calculate the thermodynamic properties. These two compounds are mechanically stable and show ductile nature confirmed by the value of Poisson's ratio (v), Pugh's ratio (B/G), and Cauchy pressure (CP), which demonstrates the ability to withstand substantial plastic deformation before fracturing. Based on our calculations, the half-metallic (HM) nature, thermodynamic, ferromagnetic, ductile, and high inherent magnetic moment have been evaluated. These alloys are crucial in the advancement of spintronics and renewable energy systems.

Syntheses, crystal structures, and magnetic properties of three cyclic dimeric M2L2 complexes constructed from a nitronyl nitroxide ligand and M(hfac)2 (M = Ni2+, Co2+, and Cu2+)

Three complexes derived from a new functional nitronyl nitroxide ligand, [Ni(hfac)2(NIT-3-OMe-4PhPy)]2 (1), [Co(hfac)2(NIT-3-OMe-4PhPy)]2 (2), and [Cu(hfac)2(NIT-3-OMe-4PhPy)]2 (3) were synthesized and characterized structurally and magnetically, where NIT-3-OMe-4PhPy stands for 2-[3-methoxy-4-(4-pyridinylmethoxy)phenyl]-4,4,5,5-tetramethyl-imidazolyl-1-oxyl-3-oxide and hfac is hexafluoroacetylacetonate anion (hfac). Complexes 1–3 are isomorphous in which the NIT-3-OMe-4PhPy molecule acts as a bridging ligand linking two M(II) ions (M = Ni2+, Co2+, and Cu2+) through the nitrogen of pyridine and the oxygen of the nitroxide unit to form a rectangle-like centrosymmetric dimer. The magnetic behaviors of 1–3 were investigated. For 1, the nitronyl nitroxides and Ni(II) ions are strongly antiferromagnetically (AFM) coupled, yielding the intradimer magnetic exchange constant of J = −87.3 cm−1. The temperature dependence of the magnetic susceptibility for 2 in the T > 30 K region was simulated with a two-spin model with S1 = 3/2 and S2 = 1/2 because of depopulation of the higher energy Kramers doublets of the Co(II) centers and the interaction of Co(II)…O coordination bonding, leading to J = −18.6 cm−1, g = 2.16, and zj′ = −2.94 cm−1 for the magnetic interactions between Co(II) ions and nitronyl nitroxides through pyridine rings. The ferromagnetic interaction between Cu(II) ions and nitronyl nitroxide radicals was observed in 3 with J = 68.9 cm−1 and θ = 0.51 k.

The importance of long range Fe–Fe interactions in magnetically ordered 2D Fe0.2Ni0.8/Ni(001) and Fe0.3Ni0.7/Ni(001) alloy systems

We develop a theoretical approach to study the magnonic properties of the 2D ordered surface Fe–Ni alloys with 20% and 30% Fe on a face-centered cubic Ni(001) surface substrate. The surface alloy nanostructures in stable equilibrium are determined by computing the lowest energy configurations of constitutive supercells of the ordered alloys. The magnetic exchange constants of the ground state of the stable systems are calculated to define their Heisenberg Hamiltonians using the DFT Spin-Polarized Relativistic Korringa–Kohn–Rostoker (SPRKKR) method and considering Fe–Fe interactions up to third nearest neighbors. To determine the propagating exchange spin-wave modes, evanescent modes, and the consequent magnonic properties, the spin dynamics of the magnetic surface alloy nanostructures are solved using the phase field matching theory (PFMT). Our results indicate that the Fe–Fe exchange interactions up to third nearest neighbors are vital for accurately describing their magnonics. In particular, the exchange interactions influence the form of dispersion branches for the high-energy spin-wave modes of the Fe–Ni surface alloys considered. Appropriate Green’s functions are also derived from the PFMT method to compute the local densities of states (LDOS) for the atomic sites at the surface boundary. For the case of 20% Fe surface alloy, the Fe–Fe exchange interactions shift the Fe LDOS peaks to lower frequency intervals. We also distinguish the emergence of remarkable LDOS peaks for the he case of the 30% Fe surface alloy at specific Ni sites. These peaks change positions under second and third nearest neighbor Fe–Fe interactions, heralding new accessible spin-wave channels. Our results contribute to establishing a systematic understanding of the magnonics of the magnetic surface alloys of transition metal (TM) materials. This new knowledge will enable the study of the quantum transport of spin waves at interfacial alloy nanojunctions composed of such materials. The present DFT-PFMT theoretical approach is general and can be applied to other surface TM alloy magnetic nanostructures.

Entanglement in Quantum Dots: Insights from Dynamic Susceptibility and Quantum Fisher Information

AbstractThis study investigates the entanglement properties of quantum dots (QDs) under a universal Hamiltonian where the Coulomb interaction between particles (electrons or holes) decouples into charging energy and exchange coupling terms. Although this formalism typically decouples the charge and spin components, confinement‐induced energy splitting can induce unexpected entanglement within the system. By analyzing the dynamic susceptibility and quantum Fisher information (QFI), significant behaviors are uncovered influenced by exchange constants, temperature variations, and confinement effects. In QDs with Ising exchange interactions, far below the Stoner instability (SI) point, where the QD is in a disordered paramagnetic phase, temperature reductions lead to decreased entanglement, challenging conventional expectations. These findings demonstrate that for QDs with small exchange interactions, the responses of easy‐plane () and easy‐axis () configurations are similar, with increased anisotropy broadening susceptibility and shifting its maximum to higher frequencies. For large exchange interactions, the susceptibility differences between easy‐plane and easy‐axis QDs become significant, with easy‐plane QDs exhibiting a higher susceptibility magnitude. Additionally, the study reveals that temperature variations affect the dynamic response functions differently in easy‐axis and easy‐plane QDs. In easy‐plane QDs, QFI consistently decreases with increasing temperature, whereas in easy‐axis QDs, QFI behavior is highly dependent on the strengths of and , showing either an increase or decrease with temperature based on specific coupling conditions. Conversely, at low temperatures, anisotropic Heisenberg models exhibit enhanced entanglement near isotropic points. Overall, this work contributes to advancing the understanding of entanglement in QDs and its potential applications in quantum technologies.

Gd3+ based spin [formula omitted] linear chain antiferromagnet

We report observations of spin 12 Heisenberg antiferromagnetic order in nanoparticle ensembles of Gd1.89Ni0.02Zn0.03Fe0.55O4 and Gd1.39Ni0.10Zn0.02Fe0.89O4. The staggered molar susceptibility, χm(T), of the ensembles varies as 1/T as T→TN≈17 K. Below TN, the χmT is directly proportional to the temperature before showing another upturn. An excellent agreement between the experimental χm(T) and theoretical models (Bonner-Fisher and Eggert) confirms spin 12 antiferromagnetic coupling within the linear chains of electron spins of the ensembles. The exchange constant is JkB=17K. The antiferromagnetic exchange interaction is also signified by a constriction at the middle of the hysteresis loop, at H=0, which becomes narrow at 5 K. We argue that the origin of the exchange interaction is in the quantum interference of the Bloch waves with the composite energy states of the domain walls.

Theoretical analysis of magnetic, optoelectronic, and thermoelectric properties of Cs2CuCrX6 (X = Cl and Br) double perovskites for spintronic and data storage devices

Spintronics is an emerging field that has the potential to replace conventional electronics due to their comparatively high speed, low power consumption, and infinite endurance. The phenomena of ferromagnetism with high spin polarization in double perovskites make them the desired materials for spintronics. In the present work, the structure of Cs2CuCrX6 (X = Cl and Br) and their magnetic and optoelectronic properties were studied by utilizing density functional theory (DFT). For the calculations of exchange-correlation potential, PBE-sol approximation was utilized while for the accurate measurement of electronic band structure and density of states (DOS), we employed mBJ potential. Both materials exhibit cubic structure and are thermodynamically stable as confirmed by volume optimization and negative formation energy respectively. Spin-based energy-volume optimization and values of exchange constants reveal the ferromagnetic nature of materials. It has been observed that 3-d states of Cr are responsible for ferromagnetism and have the major contribution to the net magnetic moment caused by exchange splitting. Furthermore, investigations of band structure and electronic density of states showed that both Cs2CuCrCl6 and Cs2CuCrBr6 were indirect bandgap (Eg) semiconductors with the Eg values of 1.2 eV and 0.33 eV respectively. The optical spectra of materials showed strong absorption in the ultraviolet region. Lastly, the transport and thermoelectric properties (TE) of materials were investigated in the range of temperature 300 K–800 K by using the BoltzTrap code. The transport parameter which included the electrical conductivity (σ/τ) and thermal conductivity (κe/τ) of the materials showed a decreasing trend with temperature whereas the Seebeck coefficient (S) and Power factor (P.F) showed an increasing trend for Cs2CuCrCl6 while decreases in case of Cs2CuCrBr6. Furthermore, a high figure of merit (ZT) with values of 0.75 and 0.64 was obtained for Cs2CuCrCl6 and Cs2CuCrBr6 respectively. The results of this work are encouraging and show the capabilities of the discussed materials in the fields of spintronics, thermoelectric, and optoelectronics.

First Principles Calculations of Novel Binary Transition Metal Oxides NaCr0.5X0.5O2 (X = Y, Tc, Rh) for Na-Ion Batteries

Recently, layered transition metal oxides have demonstrated voltage windows favorable for use as cathodes in sodium-ion batteries, leading to increased specific capacity and energy density. Here, NaCr0.5Y0.5O2, NaCr0.5Tc0.5O2, and NaCr0.5Rh0.5O2 were studied by using first-principles calculations to elucidate their properties. There is a trigonal arrangement in the structure of both pure and substituted NaCrO2. Structural characteristics reveal the ferromagnetic behavior of these compounds (NaCr0.5X0.5O2; X = Y, Tc, Rh). We calculated the density of states and spin-polarized electronic band structures for the three compounds tested. NaCr0.5Y0.5O2 and NaCr0.5Rh0.5O2 exhibit diluted magnetic semiconductor (DMS) behavior, while NaCr0.5Tc0.5O2 has half-metallic (HM) behavior. The substitutional material’s ferromagnetic nature is confirmed by the negative values of the exchange constants (Nօ α and Nօ β). The fractional value of the magnetic moment also confirms the DMS nature of NaCr0.5Y0.5O2 and NaCr0.5Rh0.5O2, while the HM behavior is confirmed by the integral value of the magnetic moment for NaCr0.5Tc0.5O2. The thermoelectric characteristics were computed using the BoltzTraP code. Alectrochemical analysis of NaCr0.5Y0.5O2 showed a theoretical discharge capacity of 400 mhAg−1 and an average intercalation voltage of 4.87 V, calculated from the total energies of the optimized compounds and their de-sodianted phases. These theoretical computations demonstrate that the binary layered TM oxides studied are appropriate substances to employ in coin cell fabrication as cathodes.

Modulation of Standing Spin Waves in Confined Rectangular Elements

Magnonics is an emerging field within spintronics that focuses on developing novel magnetic devices capable of manipulating information through the modification of spin waves in nanostructures with submicron size. Here, we provide a confined magnetic rectangular element to modulate the standing spin waves, by changing the saturation magnetisation (MS), exchange constant (A), and the aspect ratio of rectangular magnetic elements via micromagnetic simulation. It is found that the bulk mode and the edge mode of the magnetic element form a hybrid with each other. With the decrease in MS, both the Kittel mode and the standing spin waves undergo a shift towards higher frequencies. On the contrary, as A decreases, the frequencies of standing spin waves become smaller, while the Kittel mode is almost unaffected. Moreover, when the length-to-width aspect ratio of the element is increased, standing spin waves along the width and length become split, leading to the observation of additional modes in the magnetic spectra. For each mode, the vibration style is discussed. These spin dynamic modes were further confirmed via FMR experiments, which agree well with the simulation results.

The arising of ferromagnetism in Al-doped Mn2(Ga1−xAlx)C MAX phases

The magnetic properties of ordered MAX phases Mn2(AlxGa1−x)C (x = 0.125, 0.25, 0.5, 0.75 and 0.875) have been studied within the DFT-GGA. We have found that increase of Al atom at A-site leads to the formation of the ferromagnetic phase with large magnetization of about 3.6 μB/f.u. The investigation of the phase stability is performed by comparing the total energy of the MAX phases with that of a set of competitive phases for calculation of the phase formation enthalpy. Up to a concentration of Al atoms x = 0.7 the compound remains thermodynamically stable. The exchange constants analysis shows the crucial role of exchange interactions between manganese atoms along the c-axis in forming of ferromagnetism. The magnetic transition temperature of Mn2(AlxGa1−x)C alloys increases with increase of the aluminum concentration.

Оценка предельно допустимых концентраций тяжелых металлов в почвах с учетом взаимосвязей свойств почв

It has been proved in the work that admissible concentration limits of mobile fraction of heavy metals in the soils have to be additionally rated for the water- soluble fractions taking into consideration the rate of the ion transition into solution and soil deposit capacity, with respect to environment pH, as pH = 4,8 in the CH3COONH4 exudate basically does not appear in the soils. The admissible concentration limits have to be assessed due to the soil characteristics combination which determines heavily the concentration of heavy metal water-soluble fractions (efficient solubility of their deposits, effective constants of the ion exchange and effective constants of the complex instability). The correlation of water-soluble fractions of heavy metals depending on pH in the common black soils was: for Pb = -0,40; for Cd = -0,32; for Co = -0,39; for Ni = -0,47. The proportion of positively charged species not linked into complexes increases under the pollution augment in the soil. This way, PbL7PbL+ ratio was 0,33±0,01 in the check, under the pollution it was Pb - 0,08±0,01. The feedback systems on photosynthesis activity, sprout development, microbial flora change, genetic tests on drosophila are offered for the assessment of the heavy metal influence over the biotests. Keywords: HEAVY METALS, ADMISSIBLE CONCENTRATION LIMITS, BIOTESTS

Origins of multi-sublattice magnetism and superexchange interactions in double–double perovskite CaMnCrSbO6

The multi-sublattice magnetism and electronic structure in double–double perovskite compound CaMnCrSbO6 is explored using density functional theory. The bulk magnetization and neutron diffraction suggest a ferrimagnetic order ( TC∼ 49 K) between between Mn2+ and Cr3+ spins. Due to the non-equivalent Mn atoms (labelled as Mn(1) and Mn(2) which have tetrahedral and planar oxygen coordinations, respectively) and the Cr atom in the centre of distorted oxygen octahedron in the unit cell, the exchange interactions are more complex than that expected from a two sublattice magnetic system. The separations between the on-site energies of the d-orbitals of Mn(1), Mn(2) and Cr obtained from Wannier function analysis are in agreement with their expected crystal field splitting. While the DOS obtained from non spin-polarized calculations show a metallic character, starting from Hubbard U = 0 eV the spin-polarized electronic structure calculations yield a ferrimagnetic insulating ground state. The band gap increases with Ueff (U − J), thereby showing a Mott–Hubbard nature of the system. The inclusion of anti-site disorder in the calculations show decrease in band-gap and also reduction in the total magnetic moment. Due to the ∼90∘ superexchange, nearest neighbour exchange constants obtained from DFT are an order of magnitude smaller than those reported for various magnetic perovskite and double-perovskite compounds. The Mn(1)–O–Mn(2) (out of plane and in-plane), Mn(1)–O–Cr and Mn(2)–O–Cr superexchange interactions are found to be anti-ferromagnetic, while the Cr–O–O–Cr super-superexchange is found to be ferromagnetic. The Mn(2)–O–Cr superexchange is weaker than the Mn(1)–O–Cr super-exchange, thus effectively resulting in ferrimagnetism. From a simple 3-site Hubbard model, we derived expressions for the antiferromagnetic superexchange strength JAFM and also for the weaker ferromagnetic JFM . The relative strengths of JAFM for the various superexchange interactions are in agreement with those obtained from DFT. The expression for Cr–O–O–Cr super-superexchange strength ( J~SS ), which has been derived considering a 4-site Hubbard model, predicts a ferromagnetic exchange in agreement with DFT. Finally, our mean field calculations reveal that assuming a set of four magnetic sub-lattices for Mn2+ spins and a single magnetic sublattice for Cr3+ spins yields a much improved T C , while a simple two magnetic sublattice model yields a much higher T C .

Control of spin on ferromagnetism and thermoelectric properties of Sr(V/Cr)2S4; emergent spintronic aspirant

Strontium-based spinel chalcogenides are promising materials for energy harvesting and spintronics. Therefore, the electronic, ferromagnetic, and thermoelectric properties of SrZ2S4 (Z = V, Cr) spinels are thoroughly investigated. The formation energy and energy released during optimization demonstrate the stability of the cubic phase in a ferromagnetic state. The spin polarisation and the Curie temperature have been calculated using the density of states (DOSs) and the Heisenberg model. To explore ferromagnetism, exchange energies, the double exchange mechanism, exchange constants, and the hybridization process have all been used. The decrease in the magnetic moment for V/Cr and its shift to nonmagnetic (Sr, S) sites show that ferromagnetism is caused by electron exchange rather than V/Cr atom clustering. In the end, electrical and thermal conductivities, Seeback coefficient (S), and power factor have been used to explain the thermoelectric analysis for energy applications. Ultralow thermal conductivity values lessen the impact of heat on electron spin, extending the device’s useful life. All of these aspects, when taken together, provide a comprehensive picture of the role electron exchange plays in ferromagnetism and its application in energy devices.

Tuning of exchange constants and magnetic anisotropy for terahertz antiferromagnetic resonance frequencies in cation-doped NiO

Tuning of exchange constants and magnetic anisotropy for terahertz antiferromagnetic resonance frequencies in cation-doped NiO