Total Magnetization Research Articles

ON THE HEAT CONDUCTION EQUATION AND THE HEAT DISSIPATION FUNCTION IN ANISOTROPIC REACTING FLUID MIXTURES WITH MAGNETIC RELAXATION

In some previous papers, within the framework of the thermody namics of irreversible processes with internal variables, a linear theory for magnetic relaxation phenomena in anisotropic mixtures, consisting of n reacting fluid components, was developed. In particular, assuming that the macroscopic magnetization m can be split in two irreversible parts m = m(0) + m(1) a generalized Snoek equation was derived. In this paper we derive for these reacting anisotropic mixtures the heat conduction equation. We show that the heat dissipation function is due to the chemical reactions, the magnetic relaxation, the electric conduc tion, the viscous, magnetic, temperature fields and the diffusion and the concentrations of the n fluid components. Also, the Snoek and De Groot special cases are studied. The obtained results find applications in nuclear resonance, in biology, in medicine and other fields, where different species of molecules have different magnetic susceptibilities and relaxation times and contribute to the total magnetization.

Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study

Abstract In this investigation, we employed density functional theory to scrutinize the structural, electronic, magnetic, thermoelectric, and phonon properties of the topological half-Heusler (HH) TbPtBi compound. The stable phonon dispersion spectrum affirms the dynamical stability of the compound. The inclusion of spin-orbit coupling (SOC) significantly influenced the compound’s electronic and thermoelectric properties. The density of state (DOS) confirmed the impact of SOC on the topologically non-trivial metallic behavior of TbPtBi under the equilibrium lattice constant. The SOC altered the DOS at the Fermi level, leading to band splitting and a notable 70% reduction in state density. The Tb-4f electrons in the compound induce total magnetization in AFM (−5.93 µB/cell) and FM (5.94 µB/cell) phases, while SOC eliminates this magnetization. The thermoelectric performance of TbPtBi under compressive and tensile strain has been systematically studied. The result indicate that compressive strain causes a notable increment in Seebeck coefficient and Power factor (20.4 × 1011 W K−2 m−1) of this compound at room temperature. High thermoelectric performance under compressive strain in the HH compound TbPtBi might open new avenues for investigating other topological thermoelectric materials.

Kitaev honeycomb antiferromagnet in a field: quantum phase diagram for general spin

We use tensor-network methods and high-order linked-cluster expansions to explore the quantum phase diagram of the antiferromagnetic Kitaev honeycomb model in a magnetic field for general spin S values. Tensor network calculations for the pure Kitaev model confirm the absence of fluxes and spin-spin correlations beyond nearest neighbors, while revealing discrete orientational symmetry breaking for S ∈ 1, 3/2, 2, consistent with the semiclassical limit. An intermediate region between Kitaev phases and the high-field polarized phase is identified for all considered spin values, showing a sequence of potential phases characterized by distinct local magnetization patterns while the total magnetization increases smoothly as a function of the field. Linked-cluster expansions for the high-field zero-momentum gap and spectral weight indicate a quantum critical breakdown of the polarized phase, suggesting exotic physics at intermediate Kitaev couplings.

Magnetic properties of a hollow sphere with mixed spins «1/2, 1, 3/2, 2» : A Monte Carlo simulations

In this article, we investigated the magnetic properties of hollow sphere with mixed spins «1/2, 1, 3/2, 2» using the Monte Carlo simulations. We plotted total and partial magnetizations as functions of temperature for various values of exchange couplings between spins, including nearest, second, and third-nearest neighbors, aiming to understand their influences on the critical temperature. Additionally, we explored hysteresis loops for different sets of physical parameters. This structure exhibited significant properties, shedding light on its magnetic behavior and potential applications.

Modular Many-Body Quantum Sensors.

Quantum many-body systems undergoing phase transitions have been proposed as probes enabling beyond-classical enhancement of sensing precision. However, this enhancement is usually limited to a very narrow region around the critical point. Here, we systematically develop a modular approach for introducing multiple phase transitions in a many-body system. This naturally allows us to enlarge the region of quantum-enhanced precision by encompassing the newly created phase boundaries. Our approach is general and can be applied to both symmetry-breaking and topological quantum sensors. In symmetry-breaking sensors, we show that the newly created critical points inherit the original universality class and a simple total magnetization measurement already suffices to locate them. In topological sensors, our modular construction creates multiple bands which leads to a rich phase diagram. In both cases, Heisenberg scaling for Hamiltonian parameter estimation is achieved at all the phase boundaries. This can be exploited to create a global sensor which significantly outperforms a uniform probe.

Interaction-Driven Instabilities in the Random-Field XXZ Chain.

Despite enormous efforts devoted to the study of the many-body localization (MBL) phenomenon, the nature of the high-energy behavior of the Heisenberg spin chain in a strong random magnetic field is lacking consensus. Here, we take a step back by exploring the weak interaction limit starting from the Anderson localized (AL) insulator. Through shift-invert diagonalization, we find that, below a certain disorder threshold h^{*}, weak interactions necessarily lead to an ergodic instability, whereas at strong disorder the AL insulator directly turns into MBL, in agreement with a simple interpretation of the avalanche theory for restoration of ergodicity. We further map the phase diagram for the generic XXZ model in the disorder h-interaction Δ plane. Taking advantage of the total magnetization conservation, our results unveil the remarkable behavior of the spin-spin correlation functions: in the regime indicated as MBL by standard observables, their exponential decay undergoes an inversion of orientation ξ_{z}>ξ_{x}. We find that the longitudinal length ξ_{z} is a key quantity for capturing ergodic instabilities, as it increases with system size near the thermal phase, in sharp contrast to its transverse counterpart.

Magnetic and thermodynamic properties of mixed spin-3/2 and spin-3 Ising ferrimagnets on a 2D triangular lattice: Monte Carlo study

Monte Carlo methods in the presence and absence of an external magnetic field were used to investigate the thermodynamic and magnetic properties of the mixed spins (3/2, 3) Ising ferrimagnets in a 2D triangular lattice consisting of sublattices A, B, and C. Two types of mixing were considered: S→=(SA,SB,SC)=(3/2,3,3) (Model I) and S→=(SA,SB,SC)=(3/2,3,3/2) (Model II). In contrast to bipartite lattices, the antiferromagnetic coupling between spin-3/2 and spin-3 in the triangular lattice leads to geometric frustrations that impact magnetic properties. Determination of ground state phase diagrams, combined with verification of whether or not there was magnetic hysteresis when crossing each transition line, revealed first- and second-order phase transition lines, as well as multicritical points. The temperature investigation in the absence of an external magnetic field revealed rich magnetic properties such as 1st- and 2nd-order phase transitions, N- and L-type compensation points, tricritical points, and critical endpoints, as well as M-, P-, Q-, R- and S-type total magnetization behaviours. The effect of the crystal field on finite-temperature phase diagrams and compensation behaviour was also carried out. As a result, the critical temperatures of Model II become constant when the crystal field is sufficiently strong. In contrast, several critical values of the crystal field for which the critical temperature is zero were identified for Model I. In the presence of a magnetic field, hysteresis behaviour and associated magnetic properties such as coercivity and magnetic remanence were investigated. The effect of crystal field and temperature was explored. Hysteresis of one to four loops were found at low temperatures when the crystal field varied. Finally, as the temperature rises, the hysteresis loops' area decreases to zero at high temperatures.

Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials

We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces (negative derivatives of energies with respect to magnetic moments) as obtained spin-polarized density functional theory calculations. We test our method on the bcc Fe–Al system with different compositions. Specifically, we calculate formation energies, equilibrium lattice parameter, and total cell magnetization. Our findings demonstrate an accurate correspondence between the values calculated with mMTP and those obtained by DFT at zero temperature. Additionally, using molecular dynamics, we estimate the finite-temperature lattice parameter and capture the cell expansion as was previously revealed in experiment. Furthermore, we demonstrate that fitting to magnetic forces increases the reliability of structure relaxation (or, equilibration), in the sense of ensuring that every relaxation run ends up with a successfully relaxed structure (the failure may otherwise be caused by falsely driving a configuration away from the region covered in the training set).

Magnetic, structural, and morphological properties behavior of Ni1–xCoxFe2O4 magnetic nanoparticles: Theoretical and experimental study

In this work, we synthesized nanoparticles of the Ni1-xCoxFe2O4 (with x = 0.25, 0.50, and 0.75) inverse spinel by the hydrothermal method. Scanning transmission electron microscopy (STEM) analysis and elemental characterization revealed the formation of nanoparticles of the order of ∼3 nm with a homogeneous distribution of their constituents, denoting the correct material synthesis. The results show that as the content of Co2+ increases, the cell parameter of the structures increases and the crystallite size increases. Besides, the magnetic characterization exhibits an increase in the saturation magnetization as the Co2+ content moves from x = 0.25 to x = 0.75, on the other hand, the coercive field decreases, which is attributed to the superparamagnetic behavior of the structures. By Density Functional Theory (DFT) calculation demonstrates that the inverse spinel is the most favorable configuration for both NiFe2O4 and CoFe2O4 compounds. Besides, by first-principles thermodynamics, we have shown that Co tends to occupy the Ni sites as the most favorable configuration, with an increase in the cell parameter and total magnetization as Co content increases, in excellent agreement with experimental measurements. Our findings demonstrate that Co-Ni-based ferrites are soft magnetic materials, which are suitable candidates to be employed in devices that require rapid magnetization and demagnetization

Tilted-Plane Structure of the Energy of Finite Quantum Systems.

The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related to static correlation error, in approximate density functional theory. The magnetic analog of Koopmans' theorem in density functional theory is also derived. Moving to fractional electron count, the tilted-plane condition is derived, lifting certain assumptions in previous works. This generalization of the flat-plane condition characterizes the total energy surface of a finite system for all values of electron count N and magnetization M. This result is used in combination with tabulated spectroscopic data to show the flat-plane structure of the oxygen atom, among others. We find that derivative discontinuities with respect to electron count sometimes occur at noninteger values. A diverse set of tilted-plane structures is shown to occur in d-orbital subspaces, depending on chemical coordination. General occupancy-based total-energy expressions are demonstrated thereby to be necessarily dependent on the symmetry-imposed degeneracies.

Nonlinear electrodynamics for the vacuum of Dirac materials: Photon magnetic properties and radiation pressures

We investigate the magnetic properties of photons propagating through Dirac materials in a magnetic field, considering both vacuum and medium contributions. Photon propagation properties are obtained through a second-order expansion of nonlinear Euler-Heisenberg electrodynamics at finite density and temperature considering Dirac material parameters (Dirac fine structure constant, band gap, and Fermi velocity). Total magnetization (including electron and photon contributions) and photon-effective magnetic moment are computed. Observables such as photon energy density, radiation pressure, and Poynting vector are obtained by an average of components of the energy-momentum tensor. All quantities are expressed in terms of Lagrangian derivatives. Those related to the vacuum are valid for any value of the external magnetic field, and both the weak- and strong-field limits are recovered. We discuss some ideas of experiments that may contribute to testing in Dirac materials the phenomenology of the strong magnetic field in the quantum electrodynamic (QED) vacuum and how nonlinear corrections on the magnetization, radiation pressure, and birefringence are amplified up to 103 times QED corrections. Published by the American Physical Society 2024

Studying supercapacitance and thermoelectric performance of semiconductor BaTiO[formula omitted] along with its halfmetal alloy of BaTiFO[formula omitted]: A DFT+U investigation

In the present work, the electrical, supercapacitance, and thermoelectric properties of BaTiO3 semiconductor perovskite and its alloy with F atoms (in replacement of one of the O atoms) have been investigated using density functional theory and implementing general gradient approximation by considering Hubbard’s potential (U). The electronic density of state results for the BaTiO3 exhibit energy band gaps of 1.833 and 2.143 eV without and with considering U, respectively. Moreover, by implementing the F atom and because of the existence of Ti atoms in the compound the ferromagnetic property appeared in the alloy compound with the total magnetization of 0.97 Bohr mag/cell. The halfmetallic behavior emerged in the alloy compound by using GGA+U and the spin down showed an energy band gap of 3.32 eV while the spin up exhibited metallic properties. Furthermore, the most significant peak of the areal quantum capacitance was 871.71 μF/cm2 for BaTiO3 by the GGA method, and by considering U it was 765.78 μF/cm2. In addition, the most prominent peak of thermoelectric power factor per relaxation time at room temperature belonged to BaTiO3 with a value of 42.05 × 1016μW m−1 s−1 K−2 with considering U, and without considering U, it was 34.7 × 1016μW m−1 s−1 K−2.

Relevance of Platinum Underlayer Crystal Quality for the Microstructure and Magnetic Properties of the Heterostructures YbFeO3/Pt/YSZ(111).

The hexagonal ferrite h-YbFeO3 grown on YSZ(111) by pulsed laser deposition is foreseen as a promising single multiferroic candidate where ferroelectricity and antiferromagnetism coexist for future applications at low temperatures. We studied in detail the microstructure as well as the temperature dependence of the magnetic properties of the devices by comparing the heterostructures grown directly on YSZ(111) (i.e., YbPt_Th0nm) with h-YbFeO3 films deposited on substrates buffered with platinum Pt/YSZ(111) and in dependence on the Pt underlayer film thickness (i.e., YbPt_Th10nm, YbPt_Th40nm, YbPt_Th55nm, and YbPt_Th70nm). The goal was to deeply understand the importance of the crystal quality and morphology of the Pt underlayer for the h-YbFeO3 layer crystal quality, surface morphology, and the resulting physical properties. We demonstrate the relevance of homogeneity, continuity, and hillock formation of the Pt layer for the h-YbFeO3 microstructure in terms of crystal structure, mosaicity, grain boundaries, and defect distribution. The findings of transmission electron microscopy and X-ray diffraction reciprocal space mapping characterization enable us to conclude that an optimum film thickness for the Pt bottom electrode is ThPt = 70 nm, which improves the crystal quality of h-YbFeO3 films grown on Pt-buffered YSZ(111) in comparison with h-YbFeO3 films grown on YSZ(111) (i.e., YbPt_Th0nm). The latter shows a disturbance in the crystal structure, in the up-and-down atomic arrangement of the ferroelectric domains, as well as in the Yb-Fe exchange interactions. Therefore, an enhancement in the remanent and in the total magnetization was obtained at low temperatures below 50 K for h-YbFeO3 films deposited on Pt-buffered substrates Pt/YSZ(111) when the Pt underlayer reached ThPt = 70 nm.

Group-theoretic error mitigation enabled by classical shadows and symmetries

Estimating expectation values is a key subroutine in quantum algorithms. Near-term implementations face two major challenges: a limited number of samples required to learn a large collection of observables, and the accumulation of errors in devices without quantum error correction. To address these challenges simultaneously, we develop a quantum error-mitigation strategy called symmetry-adjusted classical shadows, by adjusting classical-shadow tomography according to how symmetries are corrupted by device errors. As a concrete example, we highlight global U(1) symmetry, which manifests in fermions as particle number and in spins as total magnetization, and illustrate their group-theoretic unification with respective classical-shadow protocols. We establish rigorous sampling bounds under readout errors obeying minimal assumptions, and perform numerical experiments with a more comprehensive model of gate-level errors derived from existing quantum processors. Our results reveal symmetry-adjusted classical shadows as a low-cost strategy to mitigate errors from noisy quantum experiments in the ubiquitous presence of symmetry.

Ab initio calculations on magnetic and optical characteristics of pure ZnO and Mn(II)-doped ZnO monolayers with and without neutral charged vacancies defects

At high Curie temperatures, diluted magnetic semiconductors exhibit induced ferromagnetism and spin-dependent interactions, making them useful in magneto-electronic devices. In spite of the fact that ferromagnetism and optical emission dynamics are characterized by intricate microstructural and compositional features, the origins of these phenomena are not yet completely understood. Here, we used first principles calculations to study how vacancy defects affect the electrical, optical, and magnetic properties of pure ZnO and Mn@ZnO monolayers. In the pristine monolayer, the Zn vacancy produces magnetism with a total magnetic moment of 2 μB, but the oxygen vacancy does not. The magnetic semiconducting characteristic of the Mn substitution at the Zn site is shown by a total magnetization of 5 μB. The magnetic ground state of the ZnO monolayer doped with Mn is significantly influenced by the presence of native defects. More specifically, Zn vacancies are essential for stabilizing the FM states due to the bound magnetic polarons (BMPs) formation, but O vacancies have no influence on the magnetic ground state of the Mn(II)@ZnO monolayer. Based on the optical study, we discovered that Zn and O vacancies in the ZnO ML produce optical absorption peaks at 1.92 eV and 2.90 eV, respectively. The substitution of Mn(II) at Zn site not only increases the band gap of the ZnO monolayer but also produces d-d transition bands at lower energy side of fundamental energy gap peak. The Zn vacancies in the Mn(II)@ZnO ML produce an infrared absorption band around 1.13 eV, which could be due to the formation of the BMP, and enhance the optical absorption efficiency. The ZnO ML’s energy gap and Mn ion’s d-d transition bands exhibit a blueshift in AFM systems and a redshift in the FM systems. In far configuration, the Mn(II)@ZnO monolayer show no shift in the fundamental bandgap and intra-band transition of the Mn(II) spins due to the Mn(II) ion’s paramagnetic nature.

Magnetic and Magnetocaloric Properties of C56 like-Fullerene Structure: A Monte Carlo Study

We explored the magnetic and magnetocaloric properties of the C56 Fullerene-like system formed by the mixed spins 2 and 3/2. We applied Monte Carlo simulations using the Metropolis algorithm and show the effects of different physical parameters. We also established the ground state phase diagrams, at zero reduced temperature, in different planes formed by the reduced external magnetic field, the reduced coupling interaction between the mixed spins, and the reduced crystal field. We found that the total magnetizations predict a specific reduced critical temperature value, confirmed by the peaks observed in the magnetic susceptibilities. To elucidate the behavior of the magnetic entropy changes -ΔSm, of the C56 system, for several external magnetic field values we show that the reduced critical temperature value tC increases when increasing the reduced external magnetic field. In addition, we show the dependency of the maximum “magnetic entropy change” as a function of the reduced external magnetic field. We found an almost linear increase for this parameter when increasing the reduced external magnetic field values. The obtained hysteresis cycles of the studied system showed a decreasing effect of the reduced crystal field followed by a decrease of the magnetic hysteresis surface cycles, as well as the corresponding reduced coercive magnetic field values.

Investigation of the magnetic properties of a Borophyne superlattice using the Monte Carlo method

In this study, the effect of different physical parameters on the magnetic properties of a Borophyne superlattice is investigated by means of Monte Carlo simulations. The structure consists of alternating A, B, and C layers, each with a different spin (A = 1, B = 5/2, and C = 2). We plot hysteresis loops for different parameter sets, analyze the total and partial magnetization changes as a function of temperature, and exchange coupling parameters. Our investigations reveal intriguing properties of the magnetic structure that are useful for a better understanding of complex magnetic phenomena and for the design of novel magnetic materials.

Magnetic Properties and Hysteresis Loops of the Mixed Spin-1/2 and Spin-3/2 Blume Capel Model on a Multilayer Square Lattice

This paper is a study of a multilayer system with mixed spins S = 1/2 and spin S = 3/2 by the Blume Capel model using Monte Carlo simulation. The phase diagrams (at T = 0 and T ≠ 0) as well as the total magnetization have been determined. The critical temperatures have been deduced from the different values of the system parameters, namely the exchange interactions JB, the crystal field ∆ and the numbers of layers of the system NA and NB. It became apparent that the system presents both the first and second-order transitions. In addition, we see the appearance of one of the serval phenomena which is compensation behavior. Moreover, the hysteresis behavior present single and multiples hysteresis loops for well-determined values. Finally, our results are compared with the other theoretical and experimental works.

Magnetic phase diagrams and magnetocaloric effect of alternate layers of nanoborophene like: A Monte Carlo study

Here, we have investigated the magnetic properties and magnetocaloric effect of the alternate layers of nanoborophene like of a ferrimagnetic mixed spin 2 and 3/2 in a Blume–Capel model, employing the Monte Carlo method. The ground states at different parameters planes are found. Besides, we also determined the reduced compensation temperature and critical temperature to vary the number of layers (L). The impact of L, reduced exchange couplings Rσσ, RSσ, and reduced crystal field on the total magnetizations. In addition, the various parameters L, Rσσ, RSσ, and t also have distinct influences on the hysteresis loop are also analyzed. The Cp, -ΔSm, and ΔTa as a function of reduced temperature under the effect of several reduced external magnetic fields were discussed. Lastly, the impacts of the reduced external magnetic field on the relative cooling power were also studied. We hope that these results can be used as a basis for the application of materials, spintronics, energy storage, and magnetic refrigeration devices.

DFT+U, TB-mBJ, and hybrid approaches: investigating electronic topology and magnetic properties in Sn-doped Co2TiGa

Cobalt-based Heusler compounds represent a new class of Heusler alloys which absorbed a lot of attention due to their performance in spintronics and magnetic devices. in this paper we have studied and analyzed the electronic structure and half-metallic ferromagnetic properties of Co2TiGa and Sn substituted at Ga site via the density functional theory (DFT) based first principle calculations with GGA-PBE, PBE+U, TB-MBJ exchange correlation potential and HSE06 approach. The band structure topology indicates that the parent ternary Heusler compound is ferromagnetic half-metallic with a half-metallic gap (band gap in the minority channel). The gap is increased according to the correction made on the exchange correlation potential. The half-metallic ferromagnetic behavior is confirmed by the total magnetizations which are very close to integrals Bohr magneton (1 μ B and 3μ B for Co2TiGa and Mn2TiGa0.5Sn0.5, respectively). The origin of half-metallic ferromagnetic is the p − d exchange and double-exchange interaction between the Co d-t2g states and neighboring Ti atom. The substitution effect on half-metallicity for Co2TiGa0.5 Sn0.5 was investigated in the tetragonal structure. The spontaneous magnetization obeyed the Slater-Pauling rule, indicating the Co2TiGa0.5 Sn0.5 is half-metal with 100% spin polarization.