Half-metallic ferromagnets show 100% spin-polarization at the Fermi level and are ideal candidates for spintronic applications. Despite the extensive research in the field, very few materials have been discovered so far. Here we present results of electronic band structure calculations based on density functional theory and extensive physical-property measurements for Fe3Se4 revealing signatures of half-metallicity. The spin-polarized electronic band structure calculations predict half-metallic ferrimagnetism for Fe3Se4. The electrical resistivity follows exponentially suppressed electron-magnon scattering mechanism in the low-temperature regime and show a magnetoresistance effect that changes the sign from negative to positive with decreasing temperature around 100 K. Other intriguing observations include the anomalous behavior of Hall resistance below 100 K and an anomalous Hall coefficient that roughly follows the \r{ho}2 behavior.
We obtain the rich phase diagrams in the Hubbard model on the triangular Kagomé lattice as a function of interaction, temperature and asymmetry, by combining the cellular dynamical mean-field theory with the continuous time quantum Monte Carlo method. The phase diagrams show the asymmetry separates the critical points in Mott transition of two sublattices on the triangular Kagomé lattice and produces two novel phases called plaquette insulator with an obvious gap and a gapless Kondo metal. When the Coulomb interaction is stronger than the critical value Uc, a short range paramagnetic insulatin…
Experimentally observed ultrafast all-optical magnetization reversal in ferrimagnetic metals and heterostructures based on antiferromagnetically coupled ferromagnetic $d-$ and $f-$metallic layers relies on intricate energy and angular momentum flow between electrons, phonons and spins. Here we treat the problem of angular momentum transfer in the course of ultrafast laser-induced dynamics in a ferrimagnetic metallic system using microscopical approach based on the system of rate equations. We show that the magnetization reversal is supported by a coupling of $d-$ and $f-$ subsystems to delocal…
In order to study conditions for the appearance of ferromagnetism in a wide filling region, we investigate numerically three types of one-dimensional Lieb-ferrimagnetic Hubbard models: a periodic diamond (PD) chain, a periodic alternately-attached leg (PAAL) chain and an open diamond (OD) chain. All of these models have a flat band (or equivalently, degenerate single-electron eigenvalues). The PD and OD chains commonly have a local-loop structure. Nagaoka's theorem holds only in the PD chain. At half-filling, it have been rigorously proven that all of these models are ferrimagnet. Away from ha…
The Slater-Pauling rule states that L21 Heusler compounds with 24 valence electrons do never exhibit a total spin magnetic moment. In case of strongly localized magnetic moments at one of the atoms (here Mn) they will exhibit a fully compensated half-metallic ferrimagnetic state instead, in particular, when symmetry does not allow for antiferromagnetic order. With aid of magnetic and anomalous Hall effect measurements it is experimentally demonstrated that Mn1.5V0.5FeAl follows such a scenario. The ferrimagnetic state is tuned by the composition. A small residual magnetization, that arises due…
Kagome metals possess peculiar optical spectra consisting of contributions from free charge carriers in a Drude-type response, localized carriers seen as a strongly temperature-dependent localization peak, and, in some cases, phonons displaying strong anomalies. The rare-earth kagome metal series, $R$Mn$_6$Sn$_6$, provides a marvelous playground to study the electronic properties of kagome metals in the presence of variable magnetic order. Here, we report temperature-dependent reflectivity studies on two members of the $R$Mn$_6$Sn$_6$ family, GdMn$_6$Sn$_6$ (in-plane ferrimagnet) and TbMn$_6$S…
We consider a model of the double perovskite Ba2FeReO6, a room temperature ferrimagnet with correlated and spin-orbit coupled Re t2g electrons moving in the background of Fe moments stabilized by Hund's coupling. We show that for such 3d/5d double perovskites, strong correlations on the 5d-element (Re) are essential in driving a half-metallic ground state. Incorporating both strong spin-orbit coupling and the Hubbard repulsion on Re leads to a band structure consistent with ab initio calculations. Using our model, we find a large spin polarization at the Fermi level, and obtain a semi-quantita…
An idea is proposed for realizing a fully spin-polarized Dirac semimetal in frustrated itinerant magnets. We show that itinerant electrons on a triangular lattice exhibit the Dirac cone dispersion with half-metallic behavior in the presence of a three-sublattice ferrimagnetic order. The Dirac nodes have the same structure as those of graphene. By variational calculation and Monte Carlo simulation, we demonstrate that the ferrimagnetic order with the Dirac node spontaneously emerges in a simple Kondo lattice model with Ising anisotropy. The realization will be beneficial for spintronics as a ca…
The density of non-quasiparticle states in the ferrimagnetic full-Heuslers Mn$_2$VAl alloy is calculated from first principles upon appropriate inclusion of correlations. In contrast to most half-metallic compounds, this material displays an energy gap in the majority-spin spectrum. For this situation, non-quasiparticle states are located below the Fermi level, and should be detectable by spin-polarized photoemission. This opens a new way to study many-body effects in spintronic-related materials.
The ground state properties of the high spin Heisenberg chains with alternating single site anisotropy are investigated by means of the numerical exact daigonaization and DMRG method. It is found that the ferrimagnetic state appears between the Haldane phase and period doubled Néel phase for the integer spin chains. On the other hand, the transition from the Tomonaga-Luttinger liquid state into the ferrimagnetic state takes place for the half-odd-integer spin chains. In the ferrimagnetic phase, the spontaneous magnetization varies continuously with the modulation amplitude of the single site a…
We have theoretically designed the half-metallic (HM) antiferromagnets (AFMs) in thiospinel systems, $\rm Mn(CrV)S_{4}$ and $\rm Fe_{0.5}Cu_{0.5}(V_{0.5}Ti_{1.5})S_{4}$, based on the electronic structure studies in the local-spin-density approximation (LSDA). We have also explored electronic and magnetic properties of parent spinel compounds of the above systems; $\rm CuV_{2}S_{4}$ and $\rm CuTi_{2}S_{4}$ are found to be HM ferromagnets in their cubic spinel structures, while $\rm MnCr_{2}S_{4}$ is a ferrimagnetic insulator. We have discussed the feasibility of material synthesis of HM-AFM thi…
Electron-electron correlations affect the band gap of half-metallic ferromagnets by introducing non-quasiparticle states just above the Fermi level. In contrast to the spin-orbit coupling, a large asymmetric non-quasiparticle spectral weight is present in the minority-spin channel, leading to a peculiar finite-temperature spin depolarization effects. Using recently developed first-principle dynamical mean field theory, we investigate these effects for the half-metallic ferrimagnetic Heusler compound FeMnSb. We discuss depolarization effects in terms of strength of local Coulomb interaction $U$…
A classical-quantum chain composed of regularly alternating Ising and Heisenberg spins is rigorously solved by considering two distinct local anisotropy axes of the Ising spins. The ground-state phase diagram and magnetization curves are examined depending on a spatial orientation of the applied magnetic field. The phase diagram totally consists of four distinct phases and a few macroscopically degenerate points, where an outstanding coexistence of perfect order and complete disorder occurs within the so-called 'half-fire, half-ice' state. The zero-temperature magnetization curves generally ex…
We present a powder inelastic neutron scattering study of magnetic excitations in Ba$_2$FeReO$_6$, a member of the double perovskite family of materials which exhibit half-metallic behavior and high Curie temperatures. We find clear evidence of two well-defined dispersing magnetic modes in its low temperature ferrimagnetic state. We develop a local moment model, which incorporates the interaction of Fe spins with spin-orbit locked magnetic moments on Re, and show that this captures our experimental observations. Our study further opens up double perovskites as model systems to explore the inte…
XX'YZ equiatomic quaternary Heusler alloys (EQHA's) containing Cr, Al, and select Group IVB elements ($\textit{M}$ = Ti, Zr, Hf) and Group VB elements ($\textit{N}$ = V, Nb, Ta) were studied using state-of-the-art density functional theory to determine their effectiveness in spintronic applications. Each alloy is classified based on their spin-dependent electronic structure as a half-metal, a spin gapless semiconductor, or a spin filter material. We predict several new fully-compensated ferrimagnetic spin filter materials with small electronic gaps and large exchange splitting allowing for rob…
Double perovskites like Sr$_2$FeMoO$_6$ are materials with half-metallic ground states and ferrimagnetic T$_{\rm{c}}$'s well above room temperature. This paper is the second of our comprehensive theory for half metallic double perovskites. Here we derive an effective Hamiltonian for the Fe core spins by "integrating out" the itinerant Mo electrons and obtain an unusual double square-root form of the spin-spin interaction. We validate the classical spin Hamiltonian by comparing its results with those of the full quantum treatment presented in the companion paper "Theory of Half-Metallic Double …
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin polarization and, as a consequence, the efficiency of spintronics devices. Employing the constrained random-phase approximation (cRPA) within the full-potential linearized augmented-plane-wave (FLAPW) method using maximally localized Wannier functions, we calculate the strength of the effective on-site Coulomb interaction (Hubbard $U$ and Hund exchange $J$) be…
The new perovskite cuprate material Sr$_{8}$CaRe$_{3}$Cu$_{4}$O$_{24}$, which behaves ferrimagnetically and shows an unusually high Curie temperature ($T_c \sim$ 440 K), is found from density-functional theory calculation to display several surprising properties after hole doping or chemical substitution: (1) Half metal (HM) is realized by replacing Re with W or Mo while $T_c$ remains high; (2) hole-doped Sr$_{8}$CaRe$_{3}$Cu$_{4}$O$_{24}$ is also HM with high $T_c$. Moreover, we find that the O atoms will carry a large magnetic moment after hole doping, which is in sharp contrast with the gen…
Triple-${\bf Q}$ collinear state with compensated ferrimagnetic nature on frustrated kagome lattice
Department of Earth and Space Science, Graduate School of Science, The University of Osaka（大阪大学理学研究科地球宇宙科学系）；Molecular Photoscience Research Center, Kobe University（神户大学分子光科学研究中心）
A brief survey of experimental and theoretical studies of half-metallic ferromagnets (HMFs) and spin gapless semiconductors is given, the possible candidates being the X$_2$YZ (X = Mn, Fe, Co; Y = Ti, V, Cr, Mn, Fe, Co, Ni; Z = Al, Si, Ga, Ge, In, Sn, Sb) Heusler alloys. The data on the electrical resistivity, normal and anomalous Hall Effect, and magnetic properties are presented. It is shown that the Co$_2$FeZ alloys demonstrate properties of conventional ferromagnets, the HMF properties being also manifested at the variation of the Z-component. The Fe$_2$YAl and Mn$_2$YAl alloys show at the…
Periodic Drive Induced Half-Metallic Phase in Insulators and Correlated Metals
Saha Institute of Nuclear Physics（萨哈核物理研究所）；Homi Bhabha National Institute（霍米·巴巴国立研究所）；Indian Association for the Cultivation of Science（印度科学培养协会）；Indian Institute of Science（印度科学学院）；International Centre for Theoretical Sciences, Tata Institute of Fundamental Research（塔塔基础研究院国际理论科学中心）
The double perovskite material \SFMO has the rare and desirable combination of a half-metallic ground state with 100% spin polarization and ferrimagnetic \Tc$\simeq 420$K, well above room temperature. In this two-part paper, we present a comprehensive theoretical study of the magnetic and electronic properties of half metallic double perovskites. In this paper we present exact diagonalization calculations of the "fast" Mo electronic degrees coupled to "slow" Fe core spin fluctuations treated by classical Monte Carlo techniques. From the temperature dependence of the spin-resolved density of st…
The local magnetism induced by vacancies in the presence of the spin-orbital interaction is investigated based on the half-filled Kane-Mele-Hubbard model on the honeycomb lattice. Using the self-consistent mean-field theory, we find that the spin-orbital coupling will enhance the localization of the spin moments near a single vacancy. We further study the magnetic structures along the zigzag edges formed by a chain of vacancies. We find that the spin-orbital coupling tends to suppress the counter-polarized ferrimagnetic order on the upper and lower edges, because of the open of the spin-orbita…
Using the first-principles density functional approach, we investigate Ca$_2$FeOsO$_6$, a material of double perovskite structure synthesized recently. According to the calculations, Ca$_2$FeOsO$_6$ is a ferrimagnetic Mott-insulator influenced by the cooperative effect of spin-orbit coupling (SOC) and Coulomb interactions of Fe-3$d$ and Os-5$d$ electrons, as well as the crystal field. When Fe is replaced with Ni, the system exhibits half metallic (HM) states desirable for spintronic applications. In [Ca$_2$Fe$_{1-x}$Ni$_x$OsO$_6$]$_2$, HM ferrimagnetism is observed with $μ_{\rm tot}=2μ_{\rm B}…
A two-sublattice spin-fermion model of ferrimagnetic spinel, with spin-$1/2$ itinerant electrons at the sublattice $A$ site and spin-$s$ localized electrons at the sublattice $B$ site is considered. The exchange between itinerant and localized electrons is antiferromanetic. As a result the external magnetic field, applied along the magnetization of the localized electrons, compensates the Zeeman splitting due to the spin-fermion exchange and magnon-fermion interaction induces spin anti-parallel p-wave superconductivity which coexists with magnetism. We have obtained five characteristic values …
Spintronics is expected as the next-generation technology based on the novel notch of spin degree of freedom of electrons. Half metals, a class of materials which behave as a metal in one spin direction and an insulator in the opposite spin direction, are ideal for spintronic applications. Half metallic antiferromagnets as a subclass of half metals are characterized further by totally compensated spin moments in a unit cell, and have the advantage of being able to generate fully spin-polarized current while exhibiting zero macroscopic magnetization. Considerable efforts have been devoted to th…
The ground state (GS) properties of the quasi-one-dimensional $AB_2$ Hubbard model are investigated taking the effects of charge and spin quantum fluctuations on equal footing. In the strong-coupling regime, we derive a low-energy Lagrangian suitable to describe the ferrimagnetic phase at half filling and the phases in the hole-doped regime. At half filling, a perturbative spin-wave analysis allows us to find the GS energy, sublattice magnetizations, and Lieb total spin per unit cell of the effective quantum Heisenberg model, in very good agreement with previous results. In the challenging hol…
We report on vacancy induced half-metallicity in the prototype Mott-insulating substances MnO and NiO. By embedding a cation-vacancy into a magnetic system a new road opens up to the construction of half-metallic antiferromagnets. For Ni$_{0.97}$O we find a half-metallic antiferromagnet a system hitherto only proposed for complicated crystal structures.
We introduce a two-band Kondo-lattice model to describe ferromagnetic half-metals with local magnetic moments. In a model study, the electronic and magnetic properties are presented by temperature dependent magnetization curves, band-structures, spin polarizations and plasma frequencies. These are obtained from numerically evaluated equations, based on the single-electron Green functions. We show that the mutual influence between the itinerant electrons and the local magnetic moments is responsible for several phase transitions of the half-metals, namely first and second order magnetic phase t…
Sustaining exotic quantum mechanical phases at high temperatures is a long-standing goal of condensed matter physics. Among them, half-metals are spin-polarized conductors that are essential for realizing room-temperature spin current sources. However, typical half-metals are low-temperature phases whose spin polarization rapidly deteriorates with temperature increase. Here, we first show that a low-temperature insulator with an unequal charge gap for the two spin channels can arise from competing Mott and band insulating tendencies. We establish that thermal fluctuations can drive this insula…
We report precise measurements and quantitative data analysis on the low-temperature resistivity of several ferromagnetic manganite films. We clearly show that there exists a T^{4.5} term in low-temperature resistivity, and that this term is in quantitative agreement with the quantum theory of two-magnon scattering for half metallic ferromagnets. Our present results provide the first bulk experimental evidence of half-metallic ferromagnetism in doped manganites.
We propose a novel interaction-based route to half-metal state for interacting electrons on two-dimensional lattices. Magnetic field applied parallel to the lattice is used to tune one of the spin densities to a particular commensurate with the lattice value in which the system spontaneously `locks in' via van Hove enhanced density wave state. Electrons of opposite spin polarization retain their metallic character and provide for the half-metal state which, in addition, supports magnetization plateau in a finite interval of external magnetic field. Similar half-metal state is realized in the f…
Zero-point spin fluctuations are shown to strongly influence the ground state of ferromagnetic metals and to impose limitations for the fully spin polarized state assumed in half-metallic ferromagnets, which may influence their applications in spintronics. This phenomenon leads to the low-frequency Stoner excitations and cause strong damping and softening of magnons in magnetoresistive manganites observed experimentally.
Low-temperature resistivity of half-metals is investigated. To date it has been discussed that the one-magnon scattering process in half-metals is irrelevant for low-temperature resistivity, due to the fully spin-polarized electronic structure at the ground state. If one takes into account the non-rigid-band behavior of the minority band due to spin fluctuations at finite temperatures, however, the unconventional one-magnon scattering process is shown to be most relevant and gives T^3 dependence in resistivity. This behavior may be used as a crucial test in the search for half-metallic materia…
Half-metallicity (full spin polarization of the Fermi surface) usually occurs in strongly correlated electron systems. We demonstrate that doping a spin-density wave insulator in the weak-coupling regime may also stabilize half-metallic states. The undoped spin-density wave is formed by four nested bands [i.e., each band is characterized by charge (electron/hole) and spin (up/down) labels]. Of these four bands only two accumulate the doped carriers, forming a half-metallic two-valley Fermi surface. Depending on parameters, the spin polarizations of the electron-like and hole-like valleys may b…
