Ferromagnetic State Research Articles

DFT and Monte Carlo simulations of the intermetallic compound MnZnSb

The present work aims to investigate the structural, magnetic and electronic properties of ternary intermetallic MnZnSb using density functional theory (DFT) and Monte Carlo simulation (MCs). The obtained ground state results reveal that MnZnSb is stable in the ferromagnetic state with a metallic nature and high magnetic anisotropy. The calculated total and local magnetic moments are 2.96 μ B and 3.05 μ B for MnZnSb. Ferromagnetic behaviour was confirmed using the Stoner criterion. The elastic constants are used to verify the mechanical stability of the MnZnSb compound, demonstrating that the compound is mechanically stable and has a brittle character with low Debye temperature. The magnetic behaviour of MnZnSb is studied using MCs and the obtained results show that undergoes a transition from ferromagnetic to paramagnetic state at a critical temperature ( T C ) of 320 K. The computed magnetocaloric effect indicates that the compound exhibits large values of relative cooling power at 14 T, around 502.2 J/K.

Tuning the Magnetism in Ultrathin CrxTey Films by Lattice Dimensionality

Abstract2D magnetic crystals with atomic thickness exhibit intriguing physical properties, which have attracted considerable research interest in the related materials’ family, both in fundamental research and in developing spintronic devices. The recent discovery of some non‐van der Waals 2D magnetic crystals expands the systems. Nevertheless, the relationship between the dimensionality of microscopic magnetic exchange interactions and macroscopic magnetic properties at the 2D limit remains to be fully elucidated. Here, we have fabricated mono‐phased continuous ultrathin CrTe2 and Cr3Te4 films by molecular beam epitaxy and elucidated the diverse magnetism tuned by the dimensionality of exchange interactions by a joint study of spin‐polarized scanning tunneling microscopy, magnetization, magneto‐transport measurements, and density functional theory calculations. The transition from a zigzag‐antiferromagnetic order in the monolayer CrTe2 to a ferromagnetic (FM) order in the second‐layer CrTe2 is confirmed, which is driven by their varied in‐plane lattice constants induced change of 2D exchange interactions. A robust FM state with large perpendicular magnetic anisotropy in Cr3Te4 is observed, originating from its strong 3D exchange interactions. The observed evolution of magnetism demonstrates that the dimensionality of magnetic exchange interactions strongly influences magnetism even at the 2D limit.

Strain induced magnetic switching in ferrimagnetic Mn2Ge: A first principles study

This study employs first-principles calculations to investigate the electronic and magnetic properties of Ni2In type Mn2Ge. Our total energy calculations suggests that ferrimagnetic state is more probable compared to the ferromagnetic state as the ground state for hexagonal Mn2Ge. The applied lattice strain is found to have influence in flipping the spins of Mn atoms from a ferromagnetic state to an antiferromagnetic state. An analysis of the electronic band structure reveals the metallic nature in Mn2Ge. However, the existence of Weyl points and Dirac nodal lines introduces an additional layer of complexity, positioning hexagonal Mn2Ge as an attractive topological ferrimagnetic material with unique magnetostrictive properties. These insights might pave the way for further investigation and potential applications in the realm of spin-based technologies.

Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study

To identify a promising alternative to lead-based materials for solar cell application, we investigated the different physical properties of K2ScCoX6 (X = F, Cl) perovskites. Both materials have ferromagnetic ground state. The obtained optimize lattice constants are found to be 8.48 Å and 10.04 Å for K2ScCoF6 and K2ScCoCl6 respectively. Our finding indicate that these materials exhibit excellent structural, mechanical, the thermal stability, as evidenced by their Goldsmith’s tolerance factor, elastic parameters, and negative formation energies. The formation energy is found to be -2.4 and -2.1 eV/atom for K2ScCoF6 and K2ScCoCl6 respectively. The electronic properties reveals that both materials have semiconducting nature. Notably, we observed low direct bandgap of 0.93 eV for K2ScCoF6 and 1.22 eV for K2ScCoCl6, which contrast with the typically large bandgap values reported for most halide double perovskite. The calculated values of Poisson’s and Pugh’s ratios, along with positive Cauchy’s pressure, suggest a ductile nature for these compounds. Additionally, the optical properties show high absorption and optical conductivity, coupled with low reflectivity and minimal energy loss in lower energy ranges. These results suggest that the halogen-based double perovskite materials have significant potential as photovoltaic absorber materials in solar cell applications. Furthermore, their higher Seebeck coefficients, power factors and low thermal conductivity at room temperature underscore their potential for thermoelectric applications.

Study of Structural, Magnetic, and Thermoelectric Properties of Rare Earth-based CdCe2X4 (X = S, Se, Te) Spinels for Spintronic and Energy Harvesting Applications

Controlling the spin degree of freedom in electronics paves the way for novel approaches to employ, relocate, and store data at accelerated rates. In this regard, an in-depth examination of the structural, electronic, magnetic, and transport behaviour of CdCe2X4 (X = S, Se, Te) is undertaken. It is observed that ferromagnetic states exhibit higher energy release compared to antiferromagnetic states. Room temperature ferromagnetism is characterized by the Tc and spin-polarized density of states. The underlying mechanism in ferromagnetic behaviour is elicited in terms of crystal field energy, double exchange mechanism, exchange energies, and constants. The magnetic moment shift from Ce to other NM sites (Cd, X) is identified as a mechanism sustaining ferromagnetic character through electron exchange, thereby preventing clustering. Furthermore, the temperature-dependent thermoelectric properties are investigated, encompassing electrical and thermal conductivity, Seebeck coefficient, and power factor, recommending exploration of spinels as potential candidates for sustainable energy devices.

Theoretical Study on BiCoO3: Pressure‐Tuned Transformation of Structure, Magnetism, Charge, and Spin State

AbstractThe atomic structures, electronic structures, magnetic properties, and spin states of BiCoO3 multiferroic material under hydrostatic pressure are comprehensively investigated by using first‐principles calculation based on density functional theory. Firstly, we found the pressure‐tuned structural symmetry transition from tetragonal P4 mm (No. 99) to cubic Pmm (No. 221) space group. The structural transformation prompts the Co─O polyhedral coordination transfer from a CoO5 pyramidal to a CoO6 distorted octahedron. Secondly, the pressure‐induced magnetic change from C‐type antiferromagnetic state to ferromagnetic state and then to paramagnetic configuration occurred after continuous compression of the volume. Essentially, the fundamental reason for the transition of the magnetic structure lies in the change of the internal atomic structure, such as the pressure induced abrupt changes of Co─O bond length and <Co─O─Co> bond angle. Meanwhile, an obvious volume collapse was observed when the pressure was applied to 51–56 GPa. Finally, as the pressure increases, the magnetism changes from C‐type antiferromagnetic state to paramagnetic configuration, accompanying the transformation from high spin state with b2g2eg2a1g1b1g1 configuration in pyramid structure to low spin state with t2g6eg0 in octahedral field. Therefore, our results demonstrate that applied hydrostatic pressure in BiCoO3 can trigger the transformation of structure, magnetism, charge, and spin state.

Collective excitations in magnetic topological insulators and axion dark matter search

We investigate collective excitations in magnetic topological insulators (TIs) and their impact on axion detection. In the three-dimensional TI model with the Hubbard term, the effective action of magnons and amplitude modes is formulated by dynamical susceptibility under the antiferromagnetic and ferromagnetic states. One of the amplitude modes is identified as “axionic” quasi-particle and its effective coupling to the electromagnetic fields turns out to be enhanced by about four orders of magnitude larger than the previous estimate, which may drastically change the sensitivity of the axion search using “axion” in magnetic TIs.

Half-Metal Ferromagnetism V-Doped GaN Nanosheet Application in Spintronic Device

The density functional theory calculations using general gradient approximation (GGA) have been systematically performed to study the electronic structures, the density of states (DOS), and magnetic properties of V-doped GaN nanosheet for different dopant concentrations (2.08% and 4.16%). We conducted the entire study using the Atomistixtool kit code. The electronic properties were improved with the Hubbard values U = 4 eV. V-doped CaN nanosheet exhibits stable ferromagnetic (FM) states relative to corresponding antiferromagnetic (AFM) states. The calculated TC with the V-doping is found to be above the room temperature (RT) one. Calculation results reveal that V-doped nanosheets may be a good candidates for spintronics due to its good half-metal ferromagnetism.

Residual Ferromagnetic Regions Affecting the First-Order Phase Transition in Off-Stoichiometric Fe-Rh.

Among the magnetocaloric materials featuring first-order phase transitions (FOPT), FeRh is considered as a reference system to study the FOPT because it is a "simple" binary system with a CsCl structure exhibiting a large adiabatic temperature change. Recently, ab initio theory predicted that changes in the Fe/Rh stoichiometry in the vicinity of equiatomic composition strongly influence the FOPT characteristics. However, this theoretical prediction was not clearly verified experimentally. Here, we investigated the composition dependence of the transitional hysteresis in FeRh. It is shown that a Fe excess of only 1 at. % induces a ferromagnetic state in the whole temperature range (from 5 K up to Tc) for a minor portion of the sample (≈10%), while 5 at. % is enough to completely eliminate the FOPT. Element-specific X-ray magnetic circular dichroism (XMCD) measurements suggest that this ferromagnetic contribution arises from residual FeRh ferromagnetic regions. We attribute the formation of such domains to Fe antisite defects, as Mössbauer spectroscopy demonstrates the presence of Fe atoms located at the 1b (Rh) sites in the CsCl-type structure. As a consequence, compared with the equiatomic composition, the slightly Fe-rich sample exhibits completely different FOPT properties, influencing the magnetocaloric performances. Thus, our study sheds light on the origin of the remarkable stoichiometric sensitivity of the FOPT behavior in FeRh. These insights have broader implications for understanding FOPT dynamics and the role of residual ferromagnetic domains.

Unusual Anomalous Hall Effect in Two-Dimensional Ferromagnetic Cr7Te8.

Two-dimensional (2D) materials with inherent magnetism have attracted considerable attention in the fields of spintronics and condensed matter physics. The anomalous Hall effect (AHE) offers a theoretical foundation for understanding the origins of 2D ferromagnetism (2D-FM) and offers a valuable opportunity for applications in topological electronics. Here, we present uniform and large-size 2D Cr7Te8 nanosheets with varying thicknesses grown using the chemical vapor deposition (CVD) method. The 2D Cr7Te8 nanosheets with robust perpendicular magnetic anisotropy, even a few layers deep, exhibit a Curie temperature (TC) ranging from 180 to 270 K according to the varying thickness of Cr7Te8. Moreover, we observed a temperature-induced reversal in the sign of the anomalous Hall resistance, correlating with changes in the intrinsic Berry curvature. Additionally, the topological Hall effect (THE) observed at low temperatures suggests the presence of non-trivial spin chirality. Our findings about topologically non-trivial magnetic spin states in 2D ferromagnets provide a promising opportunity for new designs in magnetic memory spintronics.

The mysterious magnetic ground state of Ba14MnBi11 is likely self-doped and altermagnetic

Magnetism in the Zintl compound Ba14MnBi11 is rather poorly understood. Experimental claims are largely inconsistent with ab initio calculations, much beyond typical errors of the latter. We revisit this old problem, assuming that the root of the problem may be in nonstoichiometry of existing samples. Our key finding is that the magnetic ground state is indeed very susceptible to charge doping (band filling). Calculations for stoichiometric Ba14MnBi11 give a rather stable ferromagnetic metallic state, in agreement with previous publications. However, by adding exactly one electron per Mn, the system becomes semiconducting as expected, and becomes weakly antiferromagnetic (AF). On the other hand, upon small amount of hole doping, the system transitions to a special type of AF state known as altermagnetism. Furthermore, hole and electron doping-induced phase transitions result from different underlying mechanisms, influencing different exchange pathways. We propose that the inconsistency between experiment and theory is not a failure of the latter, but results from a nontrivial ramification of nonstoichiometry. The possibility of doping-stabilized altermagnetism is exciting.

Particle-Hole Asymmetric Ferromagnetism and Spin Textures in the Triangular Hubbard-Hofstadter Model

In a lattice model subject to a perpendicular magnetic field, when the lattice constant is comparable to the magnetic length, one enters the “Hofstadter regime,” where continuum Landau levels become fractal magnetic Bloch bands. Strong mixing between bands alters the nature of the resulting quantum phases compared to the continuum limit; lattice potential, magnetic field, and Coulomb interaction must be treated on equal footing. Using determinant quantum Monte Carlo and density matrix renormalization group techniques, we study this regime numerically in the context of the Hubbard-Hofstadter model on a triangular lattice. In the field-filling phase diagram, we find a broad wedge-shaped region of ferromagnetic ground states for filling factor ν≤1, bounded below by filling factor ν=1 and bounded above by half filling the lowest Hofstadter subband. We observe signatures of SU(2) quantum Hall ferromagnetism at filling factors ν=1 and ν=3. The phases near ν=1 are particle-hole asymmetric, and we observe a rapid decrease in ground-state spin polarization consistent with the formation of skyrmions only on the electron doped side. At large fields, above the ferromagnetic wedge, we observe a low-spin metallic region with spin correlations peaked at small momenta. We argue that the phenomenology of this region likely results from exchange interaction mixing fractal Hofstadter subbands. The phase diagram derived beyond the continuum limit points to a rich landscape to explore interaction effects in magnetic Bloch bands. Published by the American Physical Society 2024

Unveiling half-metallic, thermoelectric and optoelectronic behavior of the new Heusler alloy RbCrZ (Z = Si, Ge): a DFT perspective

Abstract Utilizing the density functional theory (DFT) method, this study aims to predict with precision the structural, elastic, electronic, magnetic, thermoelectric, thermal, and optical properties of two recently discovered half-Heusler alloys, namely RbCrSi and RbCrGe. The exchange and correlation potential are accounted for using the generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE) and the Tran–Blaha-modified Becke–Johnson exchange potential (TB-mBJ). Through structural analysis, it is observed that both RbCrSi and RbCrGe alloys exhibit energetic stability in a type-3 structure with a ferromagnetic (FM) state. Both alloys exhibit half-metallic properties and integer magnetic moments of 3 μB, following the Slater-Pauli rule. Additionally, elastic calculations confirm their mechanical stability and anisotropic ductile behavior. The quasi-harmonic Debye model (QHDM) is employed for calculating thermodynamic properties, while the BoltzTraP code, based on semi-classical Boltzmann theory (SCBT), is utilized for evaluating thermoelectric properties. Findings reveal that RbCrZ alloys (with Z = Si, Ge) exhibit high figure of merit (ZT) values nearing unity at highest temperature. Consequently, the newfound half-Heusler alloys RbCrSi and RbCrGe hold significant promise for applications in thermoelectricity and spintronic devices. This comprehensive analysis underscores the potential of these alloys in the realm of renewable energy applications.

First−Principle Study on Electronic Structure and Magnetism in Doped Boron Phosphide Nanosheet

Based on the first‐principles calculation of density‐functional theory, the electronic structure and magnetic properties of hexagonal boron phosphide (h‐BP) with doping and applying strain to the transition‐metal (TM = Cr, Mn, Fe, Co, and Ni) elements are investigated. After the TM elements are introduced, the magnetism is induced. The magnetic moments are 3.00, 3.87, 1.00, 1.99, and 1.00 μB, respectively, which mainly contributed by the 3d orbitals of TM elements. In the case of magnetic coupling, Cr–Cr are mainly coupled antiferromagnetically at different distances. In addition, Fe–Fe performs a ferromagnetic state, and Co–Co represents an antiferromagnetic state with the distance of 3.213 Å. After applied strain, Co doped of the system shows the characteristics of semimetals under the application of 4% strain. It can be added that for h‐BP systems, doping Co and Mn increases its conductivity, which is beneficial to the study of spintronic materials.

Doping dependent magnetic and thermoelectric response of perovskite BaGeO3 for spintronics and energy applications

Using ab-initio simulations, we have investigated the magnetic and thermoelectric response of the pristine and Mn-, Ni-, and In-doped BaGeO3 at Ge-site. The dopants Mn, Ni, and In can be doped at Ge-site due to lower formation energies. The dopants significantly alter the electronics properties of BaGeO3. Interestingly, the In-BaGeO3 exhibits half-metallic nature. Furthermore, our doped system exhibit the magnetic behaviour with 100 % polarization near Fermi level. Additionally, the spin orientation favors the ferromagnetic (FM) states for Mn-BaGeO3. Furthermore, the realization of magnetic anisotropy energy (MAE) may pave the way to use BaGeO3 for applications in magnetic devices. Moreover the zT (0.95) is enhanced for In-BaGeO3. Thus, our studied configuration could potential candidate for thermoelectric insulation as well as thermoelectric cooling applications. We are expecting that our findings could open the ways to utilize the BaGeO3 in the domain of spintronics and magnetic semiconductor devices applications.

Surface weak ferromagnet coupling induced giant room-temperature spontaneous exchange bias in antiferromagnet Fe3BO6 polycrystals.

The spontaneous exchange bias effect (SEB) has wide application prospects in information storage technologies. In this study, nanoscale raw materials were used to fabricate antiferromagnetic Fe3BO6 polycrystals. The obtained Fe3BO6 exhibited a large SEB effect, where the value of the spontaneous exchange bias field at room temperature was as large as ∼4234 Oe. The room-temperature training effect, temperature-dependence, and maximum field-dependence of the HSEB were investigated. We propose that this giant SEB originates from the exchange-coupling interactions between the weak ferromagnetic surface state and the bulk antiferromagnetic state. The theoretical analysis results were further verified by comparing the magnetic properties of the Fe3BO6 with relatively low crystallinity. The results of this investigation will help find promising candidate materials for devices based on the SEB effect.

Evidence for a Griffiths Phase to Cluster Spin Glass Transition in the La2/3Sr1/3(Mn1-3 xAl2 xTix)O3 System.

The presence of Griffiths phase to cluster spin glass transition has theoretically been predicted in both classical and quantum systems. However, its detection in a classical system has been lacking for decades, which hinders a complete understanding of the relationship between the Griffiths phase and cluster spin glass. Here, the experimental discovery of the Griffiths phase to cluster spin glass transition is reported in a classical magnetic system, diluted ferromagnets La2/3Sr1/3(Mn1-3 xAl2 xTix)O3 (0 ≤ x ≤ 0.12). The phase diagram of the system shows a transition from the Griffiths phase into a ferromagnetic state in the low disorder concentration range (0.01 < x ≤ 0.09). In the high disorder concentration range (0.09 < x ≤ 0.12), a Griffiths phase to cluster spin glass transition is identified, which nicely matches that of disordered quantum systems. Moreover, the Griffiths phase is essentially an unfrozen cluster spin glass with partially broken ergodicity is demonstrated experimentally. These findings serve as crucial experimental references for understanding the glassy phenomena in disordered magnets, facilitating future exploration of their unique properties and functionalities.

Role of biquadratic exchange on thermodynamic quantities in anisotropic Heisenberg model

The magnetic and thermodynamic properties of the spin-1 anisotropic Heisenberg system are studied within Oguchi approximation. The system contains both the bilinear and biquadratic exchange interactions between the nearest neighboring spins located on a centered honeycomb lattice. For the positive biquadratic exchange interaction parameters, the phase transition in the Heisenberg case is of both second and first order where there is a discontinuity in the thermodynamic properties at this transition temperature. For some negative biquadratic exchange interaction parameters, in both the Heisenberg and Ising cases, the ferromagnetic state changes in favor of the antiferromagnetic state. The frustrated antiferromagnetic structure created by the biquadratic exchange parameter with negative sign was shown significantly influence the magnetization, quadrupolar moment, internal energy, heat capacity, entropy and free energy of the system, where the system has an oscillating chaotic phase regime. A double peak behavior was observed in the specific heat, with one at the critical temperature and another at a low temperature.

Hysteresis behavior and magnetocaloric effect in MnNiGa[formula omitted] full-Heusler alloy

In this manuscript, we studied the magnetic, magnetocaloric, and hysteresis properties of the MnNiGa2 full-Heusler alloy using mean-field theory and first-principles calculations. Initially, we employed the GGA+U method to investigate the structural characteristics of the alloy. Our findings indicated that the ferromagnetic state, with an optimal lattice parameter of 5.88 Å, was the most stable compared to the antiferromagnetic states. Additionally, the exchange interactions, defined as the Hamiltonian parameters of the studied system, were calculated and used in the mean-field approximation. The second-order transition at a Curie temperature of Tc = 373 K, previously revealed experimentally, has been confirmed. Furthermore, the alloy exhibited a relative cooling power (RCP) of 260.43 J/kg and a magnetocaloric effect of 10.34 J/kg.K at an applied magnetic field of 1.4 T. These results suggest that MnNiGa2 is a promising candidate for magnetic refrigeration applications.

Thermally Driven Spin Transport of Epitaxial FeRh Films with a Non-magnetic Pt Layer via the Longitudinal Spin Seebeck Effect.

FeRh has been demonstrated to be an important material for the observation of magnetic phase transitions, such as the first-order transition from an antiferromagnetic (AFM) to a ferromagnetic (FM) state, in response to changes in the temperature. This is because of the magnetic moment induced in Rh atoms above the magnetic phase transition temperature. In the present study, we focus on the longitudinal spin Seebeck effect (LSSE), which involves the generation of spin voltage as a result of a temperature gradient in FM materials or FM insulators, and experimentally assess the effect of the crystalline quality of FeRh films and the properties of the substrate on the LSSE thermopower during the FM-AFM phase transition. The measured LSSE thermopower of an epitaxial (110)-oriented FeRh film grown on an Al2O3 substrate is approximately 60 times higher than that of a polycrystalline FeRh film on a SiO2/Si substrate. This can be explained by the high magnetic sensitivity and superior FM properties of (110)-oriented epitaxial FeRh films. Furthermore, by comparing the transverse thermoelectric voltage for in-plane magnetized (IM) and perpendicularly magnetized (PM) configurations, we quantitively evaluate the contribution of the exclusive anomalous Nernst effect (ANE) to the LSSE signals in the FeRh/Al2O3 structure, finding it to be approximately 15-30% over a temperature range of 75-300 K. LSSE measurements in Pt/FeRh films are thus demonstrated to provide a versatile pathway for the development of thermoelectric power generation applications and other practical spintronics and neuromorphic computing devices.