First-principles calculations and a tight-binding analysis predict that the iron-pnictide BaCrFeAs2 is a promising candidate for half-metallic material with fully-compensated magnetization. The transition-metal ions Cr and Fe prefer the three-dimensional intervening lattice, which yields the antiferromagnetic order of spin orientations. Due to the difference between Cr and Fe in the electronegativity, a band gap is opened at the Fermi level in the spin channel in which Fe provides the majority carriers. The selective hybridization between 3d orbitals of Cr and As:4p states due to the peculiar lattice structure of the iron-pnictide is shown to be crucial for the novel properties.
We reveal by first-principles calculations that in iron pnictides Sr4M2O6CrFeAs2 (M=Sc, Cr) the two-dimensional CrFeAs2 layers exhibit a robust band structure of half-metallic antiferromagnet (HMAFM). Due to the thick blocking layer, the interlayer coupling is vanishingly small and thus the conductive channels in individual layers may take the alternative spin direction randomly. We show that, since the spin magnetizations of Fe and Cr are different in a ferromagnetic state, applying a strong magnetic field and ramping it down gradually can align the spin direction of conductive channel of all…
We propose a concept of half-semiconductor antiferromagnets in which both spin-polarized valence and conduction bands belong to the same spin channel with completely compensated spontaneous magnetization. Using density functional theory plus Hubbard U (DFT+U) methods, we find a viable approach to achieve the half-semiconductor antiferromagnets through the transition metal (TM) Fe and Cr codoped boron nitride(BN) sheet. Moreover, spin gapless semiconductor antiferromagnets with zero magnetic moment are also achieved in such systems.
The possibility of half-metallic antiferromagnetism, a special case of ferrimagnetism with a compensated magnetization, in the diluted magnetic semiconductors is highlighted on the basis of the first principles electronic structure calculation. As typical examples, the electrical and magnetic properties of II-VI compound semiconductors doped with 3d transition metal ion pairs--(V, Co) and (Fe, Cr)--are discussed.
Combining density-functional theory calculations with many-body Green's-function technique, we reveal that the macroscopic magnetization in half-metallic antiferromagnets does not vanish at finite temperature as for the T=0 limit. This anomalous behavior stems from the inequivalent magnetic sublattices which lead to different intrasublattice exchange interactions. As a consequence, the spin fluctuations suppress the magnetic order of the sublattices in a different way leading to a ferrimagnetic state at finite temperatures. Computational results are presented for the half-metallic antiferromag…
Antiferromagnet materials have recently gained renewed interest due to their possible use in spintronics technologies, where spin transport is the foundation of their functionalities. In that respect metallic antiferromagnets are of particular interest, since they enable complex interplays between electronic charge transport, spin, optical, and magnetization dynamics. Here we review phenomena where the metallic conductivity provides unique perspectives for the practical use and fundamental properties of antiferromagnetic materials.
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…
Half-metallic Heusler alloys are among the most promising materials for future applications in spintronic devices. Although most Heusler alloys are ferromagnets, ferrimagnetic or antiferromagnetic (also called fully-compensated ferrimagnetic) alloys would be more desirable for applications due to the lower external fields. Ferrimagnetism can be either found in perfect Heusler compounds or achieved through the creation of defects in ferromagnetic Heusler alloys.
Single-phase polycrystalline La2MnVO6 samples were synthesized by arc melting and characterized by X-ray diffraction, magnetization and resistivity measurements. We find that the compound has cubic (space group), partly ordered double perovskite structure. The sample exhibits ferrimagnetic behavior and variable-range hopping conductivity. We conclude based on the magnetic properties that both Mn and V ions are trivalent; moreover, the Mn3+ ions are in a high-spin state, which is the reason that the compound is not a half-metallic antiferromagnet.
We investigate spin transport through metallic antiferromagnets using measurements based on spin pumping combined with inverse spin Hall effects in Ni80Fe20/FeMn/W trilayers. The relatively large magnitude and opposite sign of spin Hall effects in W compared to FeMn enable an unambiguous detection of spin currents transmitted through the entire FeMn layer thickness. Using this approach we can detect two distinctively different spin transport regimes, which we associate with electronic and magnonic spin currents respectively. The latter can extend to relatively large distances (up to 9 nm) and …
Half metallic antiferromagnets (HMAFM) have been proposed theoretically long ago but have not been realized experimentally yet. Recently, a double perovskite compound, LaSrVMoO6, has been claimed to be an almost real HMAFM system. Here, we report detailed experimental and theoretical studies on this compound. Our results reveal that the compound is neither a half metal nor an ordered antiferromagnet. Most importantly, an unusual chemical fluctuation is observed locally, which finally accounts for all the electronic and magnetic properties of this compound.
Half-metallic antiferromagnets are the ideal materials for spintronic applications since their zero magnetization leads to lower stray fields and thus tiny energy losses. Starting from the Mn$_2$VAl and Mn$_2$VSi alloys we substitute Co or Fe for Mn and we show by means of first-principle electronic structure calculations that the resulting compounds are ferrimagnets. When the total number of valence electrons reaches the magic number of 24 the Fe-doped compounds are semi-metals and thus non-magnetic while the Co-doped ones show the desirable half-metallic antiferromagnetic character. The comp…
Damping in magnetization dynamics characterizes the dissipation of magnetic energy and is essential for improving the performance of spintronics-based devices. While the damping of ferromagnets has been well studied and can be artificially controlled in practice, the damping parameters of antiferromagnetic materials are nevertheless little known for their physical mechanisms or numerical values. Here we calculate the damping parameters in antiferromagnetic dynamics using the generalized scattering theory of magnetization dissipation combined with the first-principles transport computation. For…
Spin wave dispersion in the metallic antiferromagnet Mn$_3$Pt was investigated just above the order-order transition temperature by using the inelastic neutron scattering technique. The spin wave dispersion at $T = 400$ K along [100], [110] and [111] directions was isotropic within the measurement accuracy. The dispersion was described by $({\hbarω})^2 = c^2q^2 + Δ^2$ with $c = 190$ meV Å and $Δ= 3.3$ meV. Compared with the dispersion at $T = 419$ K previously reported, the result demonstrates a large reduction of the stiffness constant $c$ with increasing temperature. This is similar to that …
The effect of nonmagnetic metal additives in metallic antiferromagnets (AFMs) on the exchange bias (EB) has been investigated from a structural, magnetic and Monte Carlo simulation point of view in bilayers of CoFe/IrMn:Cu. Dilution by Cu atoms throughout the volume of the AFM IrMn give rise to an enhanced EB field for temperatures between 5 K and 300 K. The thermoremanent magnetization of the AFM-only is also enhanced with dilution, shows qualitatively the same temperature dependence as EB field and is at the origin of the EB mechanism. Monte Carlo simulations based on a Heisenberg model and …
Based on the theoretical exploration of electronic structures, we propose that the ordered double perovskites LaAVRuO$_6$ and LaVO$_3$/ARuO$_3$ (001) superlattice (A = Ca, Sr and Ba) are strong candidates for half-metallic (HM) antiferromagnets (AFMs). %LaAVRuO$_6$ and LaVO$_3$/ARuO$_3$ have the %100% spin polarizations at the Fermi level but with zero %total magnetic moments. We have shown that the HM-AFM nature in LaAVRuO$_6$ is very robust regardless of (i) divalent ion replacement at A-sites, (ii) oxygen site relaxation, (iii) the inclusion of the Coulomb correlation, and (iv) cation disor…
PdCrO$_2$ is material which has attracted interest due to the coexistence of metallic conductivity associated with itinerant Pd 4d electrons and antiferromagnetic order arising from localized Cr spins. A central issue is determining to what extent the magnetic order couples to the conduction electrons. Here we perform angle-resolved photoemission spectroscopy (ARPES) to experimentally characterize the electronic structure. We find that the Fermi surface has contributions from both bulk and surface states, which can be experimentally distinguished and theoretically verified by slab band structu…
We present a rational approach to the design of half-metallic heterostructures which allows the design of an infinite number of half-metallic heterostructures. The wide range of materials that can be made half-metallic using our approach makes it possible to engineer materials with tunable characteristic properties, for example low intrinsic magnetic damping, small magnetic moment or perpendicular anisotropy. We demonstrate the proposed design scheme for a series of transition metal heterostructures based on the B2 crystal structure.
Although spin injection at room temperature in an IrMn metallic antiferromagnet strongly depends on the transport regime, and is more efficient in the case of magnonic transport, in this article, we present experimental data demonstrating that the enhanced efficiency of spin injection caused by spin fluctuations near the ordering temperature can be as efficient for the electronic and magnonic transport regimes. By selecting representative interacting environments, we also demonstrated that the amplification of spin injection near the ordering temperature of the IrMn antiferromagnet is independ…
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…
We report first-principles calculations of zinc-blende half-metals, identifying systems for epitaxial growth with semiconductors, and present calculations for CrAs/GaAs multilayers. We find that half-metallicity is conserved troughout the heterostructure, making this a good candidate for spintronics applications.
Magnetization plateaus, visible as anomalies in magnetic susceptibility at low temperatures, are one of the hallmarks of frustrated magnetism. We show how an extremely robust half-magnetization plateau can arise from coupling between spin and lattice degrees of freedom in a pyrochlore antiferromagnet, and develop a detailed symmetry of analysis of the simplest possible scenario for such a plateau state. The application of this theory to the spinel oxides CdCr2O4 and HgCr2O4, where a robust half magnetization plateau has been observed, is discussed.
We report the de Haas-van Alphen (dHvA) oscillations and first-principle calculations for triangular antiferromagnet PdCrO2 showing unconventional anomalous Hall effect (AHE). The dHvA oscillations in PdCrO2 reveal presence of several 2 dimensional Fermi surfaces of smaller size than found in nonmagnetic PdCoO2. This evidences Fermi surface reconstruction due to the non-collinear 120 antiferromagnetic ordering of the localized Cr, consistent with the first principle calculations. The temperature dependence of dHvA oscillations shows no signature of additional modification of Cr spin structure …
We investigated spin injection by spin pumping from a spin-injector(NiFe) into a spin-sink to detect spin fluctuations in the spin-sink. By scanning the ordering-temperature of several magnetic transitions, we found that enhanced spin pumping due to spin fluctuations applies with several ordering states: ferromagnetic(Tb) and antiferromagnetic(NiO, NiFeOx, BiFeO3, exchange-biased and unbiased IrMn). Results also represent systematic experimental investigation supporting that the effect is independent of the metallic and insulating nature of the spin-sink, and is observed whether the spin curre…
I study the structural and magnetic instabilities in LaNiO$_3$ using density functional theory calculations. From the non-spin-polarized structural relaxations, I find that several structures with different Glazer tilts lie close in energy. The $Pnma$ structure is marginally favored compared to the $R\overline{3}c$ structure in my calculations, suggesting the presence of finite-temperature structural fluctuations and a possible proximity to a structural quantum critical point. In the spin-polarized relaxations, both structures exhibit the $\uparrow\!\!0\!\!\downarrow\!\!0$ antiferromagnetic or…
We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, Mn with the sp elements N, P, As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show ferromagnetic half-metallic behavior for a wide range of lattice constants. We discuss the origin and trends of half-metallicity, present the calculated equilibrium lattice constants, and examine the half-metallic behavior of their transition element terminated (001) surfaces.
We employ density functional theory using the modified Becke-Johnson (mBJ) approach to investigate the electronic and magneto-optical properties of N-doped NaTaO$_3$. The mBJ results reveal a half metallic nature of NaTaO$_2$N, in contrast to results obtained by the generalized gradient approximation. We find a giant polar Kerr rotation of 2.16$^{\circ}$ at 725 nm wave length (visible region), which is high as compared to other half metallic perovskites as well as to the prototypical half metal PtMnSb.
Using the first-principles density functional approach, we investigate a material Pr$_2$MgIrO$_6$ (PMIO) of double perovskite structure synthesized recently. According to the calculations, PMIO is a magnetic Mott-Hubbard insulator influenced by the cooperative effect of spin-orbit coupling (SOC) and Coulomb interactions of Ir-5$d$ and Pr-4$f$ electrons, as well as the crystal field. When Pr is replaced with Sr gradually, the system exhibits half metallic (HM) states desirable for spintronics applications. In [Pr$_{2-x}$Sr$_x$MgIrO$_6$]$_2$, HM antiferromagnetism (HMAFM) with zero spin magnetiz…
Based on first-principles calculations, we predict a half-metallic surface state in layered bulk insulator NaCoO2, with tunable surface hole concentration. The half-metallic surface has a single Fermi surface with a helical spin texture, similar to the surface state of topological insulators, but with the key difference of time-reversal symmetry breaking in the present case. We propose the realization of topological superconductivity and Majorana fermions when the half-metallic surface states are in proximity contact with a conventional superconductor.
Half-metallic ferrimagnetism is crucial for spintronic applications with respect to ferromagnets due to the lower stray fields created by these materials. Studying the effect of defects in CrAs and related transition-metal chalcogenides and pnictides crystallizing in the zinc-blende structure, we reveal that the excess of the transition-metal atoms leads to half-metallic ferrimagnetism. The surplus of these atoms are antiferromagnetically coupled to the transition-metal atoms sitting at the perfect lattice sites. The needed condition to achieve half-metallic ferrimagnetism is to prevent the mi…
An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent half-metallic ferromagnets with large half-metallic gaps (up to 0.88 eV). They are mechanically stable and approximately 0.31-0.53 eV per formula unit higher in total energy than the corresponding nickel-arsenide ground-state phases, and therefore would be grown epitaxially in the form of films and layers thick enough for spintronic applications.
Half-metallic Heusler alloys are amongst the most promising materials for future magnetoelectronic applications. We review some recent results on the electronic properties of these compounds. The origin of the gap in these half-metallic alloys and its connection to the magnetic properties are well understood. Changing the lattice parameter shifts slightly the Fermi level. Spin-orbit coupling induces states within the gap but the alloys keep a very high degree of spin-polarization at the Fermi level. Small degrees of doping and disorder as well as defects with low formation energy have little e…
Heusler compounds offer potential as spintronic devices due to their spin-polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin-polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin-polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler ($L$2$_{1}$) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (…
We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d (or 4d) transition metal ions M', M''. The pairs M'M'' = MnCo, CrFe, CrRu, CrNi, MnV, and VCu are studied. La2VMnO6 is the most promising candidate, with the HM AFM phase more stable by 0.17 eV/cell than the ferromagnetic phase. La2VCuO6 is another promising possibility, but due to S=1/2 ions quantum fluctuations my play an important role in determining the g…
Using theoretical arguments, we show that, in order to exploit half-metallic ferromagnets in tunneling magnetoresistance (TMR) junctions, it is crucial to eliminate interface states at the Fermi level within the half-metallic gap; contrary to this, no such problem arises in giant magnetoresistance elements. Moreover, based on an a priori understanding of the electronic structure, we propose an antiferromagnetically coupled TMR element, in which interface states are eliminated, as a paradigm of materials design from first principles. Our conclusions are supported by ab-initio calculations.
We develop a theory to compute the domain-wall magnetoresistance (DWMR) in antiferromagnetic (AFM) metals with different spin structures. In the diffusive transport regime, the DWMR can be either {\it negative} or positive depending on the domain-wall orientation and spin structure. In contrast, when the transport is in the ballistic regime, the DWMR is always positive, and the magnitude depends on the width and orientation of the domain wall. Our results pave the way of using electrical measurements for probing the internal spin structure in antiferromagnetic metals.
We report a first-principles electronic-structure calculation on C and BN hybrid zigzag nanoribbons. We find that half-metallicity can arise in the hybrid nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap. This unexpected half-metallicity in the hybrid nanos-tructures stems from a competition between the charge and spin polarizations, as well as from the pi orbital hybridization between C and BN. Our results point out a possibility of making spintronic devices solely based on nanoribbons and a new way of designing metal-free half metals.
To seek half-metallic ferromagnets compatible with the GeSi semiconductor, we use state-of-the-art density-functional-theory methods to study cubic $\mathrm{VGe_3Si_4}$. After optimizing its crystal structure with various magnetic orders considered, we find the ferromagnetic structure is the ground state phase and investigate its stability, and then study its spin-resolved electronic structure with an improved method. Our calculated results show that the cubic $\mathrm{VGe_3Si_4}$ is a half-metallic ferromagnet with half-metallic gap 350 meV, and it is structurally stable against deformations …
The electronic and magnetic properties of transition-metal doped $β$-Ge3N4 have been studied using first-principles calculations. The results show that the substitutional transition-metal impurities tend to cluster. The V and Cr doped Ge3N4 compounds are ferromagnetic semiconductors, while the compounds with Mn and Fe doping show a half-metallic ferromagnetic character.
Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In this review we present an overview of the basic electronic and magnetic properties of the half-metallic full-Heusler alloys like Co$_2$MnGe. Ab-initio results suggest that the electronic and magnetic properties in these compounds are intrinsically related to the appearance of the minority-spin gap. The total spin magnetic moment in the unit cell, $M_t$, scales linearly with the number of the valence electrons, $Z_t$…
We review the appearance of Slater-Pauling rules in half-metallic magnets. These rules have been derived using ab-initio electronic structure calculations and directly connect the electronic properties (existence of minority-spin energy gap) to the magnetic properties (total spin magnetic moment) in these compounds. Their exact formulation depends on the half-metallic family under study and they can be easily derived if the hybridization of the orbitals at various sites is taken into account.
Two-dimensional (2D) ferromagnetic materials present promising candidates for spintronic devices, and the half-metallic materials with 100% spin polarization at Fermi energy level are highly desired for many spin-based devices. 2D Janus materials have attracted great attention in recent years due to their excellent properties induced by breaking the symmetry. Here, using the density functional theory, we report that the Janus V2AsP monolayer demonstrates a charming ferromagnetic half-metallic feature. It is dynamically stable in view of the absence of imaginary frequency phonon. The half-metal…
We have investigated the electronic structures of various potentially half-metallic Heusler compounds with the Tran-Blaha modified Becke-Johnson (TB-mBJLDA) potential within the density functional theory. The half-metallic gaps are considerably enhanced with respect to values from the Perdew-Burke-Ernzerhof (PBE) functional. In particular the unoccupied densities of states are modified by mBJLDA, and agreement with experiment is considerably worse than for PBE. The agreement of the densities of states can be improved by reducing the Tran-Blaha parameter c. However, ground state properties such…
The temperature dependence of the magnetization and spin-polarization at the Fermi level is investigated for half-metallic ferromagnets. We reveal a new mechanism, where the hybridization of states forming the half-metallic gap depends on thermal spin fluctuations and the polarization can drop abruptly at temperatures much lower than the Curie point. We verify this for NiMnSb by ab-initio calculations. The thermal properties are studied by mapping ab-initio results to an extended Heisenberg model which includes longitudinal fluctuations and is solved by a Monte Carlo method.
We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-metal phase in LaMnO$_3$. We identify the Q2 Jahn-Teller mode as the primary mechanism that drives the transition, indicating that this mode can be used to tune the lattice, charge, and spin coupling. Applying $\simeq$ 6 GPa of uniaxial pressure along the [010] direction activates the transition to a half-metallic $\textit{pseudo-cubic}$ state. The half-metallicity opens the possibility of producing colossal magnetoresis…
The half metallic and magnetic properties of Zr2RhZ (Z = Al, Ga, In) alloys with an Hg2CuTi-type structure were systematically investigated using the first-principle calculations. Zr2RhZ (Z = Al, Ga, In) alloys are predicted to be half-metallic ferrimagnets at their equilibrium lattice constants. The Zr2Rh-based alloys have Mt (the total magnetic moment per unit cell) and Zt (the valence concentration) values that in agreement with Slater-Pauling rule Mt = Zt -18. The half-metallic properties and the magnetic properties at different lattice constants are discussed in detail. We expect that our…
We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, P, As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with half-Heusler structure have been predicted with the half-metallic gap of 0.07-0.67 eV. The calculations show that the formation energies for these nine half-Heusler compounds range from -1.32 to -0.12 eV/f.u., and for CoCrSi, CoCrGe, CoFeGe, CoMnSi, CoMnGe, FeMnGe and FeMnAs, the total energy differences between the half-Heusler structure and the correspondin…
We report the electronic and magnetic behaviour of the frustrated triangular metallic antiferromagnet 2H-AgNiO2 in high magnetic fields (54 T) using thermodynamic and transport measurements. Here localized d electrons are arranged on an antiferromagnetic triangular lattice nested inside a honeycomb lattice with itinerant d electrons. When the magnetic field is along the easy axis we observe a cascade of field-induced transitions, attributed to the competition between easy-axis anisotropy, geometrical frustration and coupling of the localized and itinerant system. The quantum oscillations data …
We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles calculations. We optimize their structures, and then calculate their magnetic moments, electronic structures, formation heats, and elastic moduli and investigate their structural stability and robustness of ferromagnetism against antiferromagnetic fluctuations. Our calculated results show that the three sulvanite phases are structurally stable and ferromagnetic…
Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and containing elements common with Fe pnictide-based superconductors -- can exhibit HMFM. Here we use $ab$ $initio$ density-functional theory calculations to understand the onset of half-metallicity in this family of materials and explain the appearance of ferromagnetism at a quantum critical point. We also predict new candidate materials with HMFM and high Curie temp…
Contrary to the antiferromagnetic and insulating character of bulk NiO, one-dimensional chains of this material can become half-metallic due to the lower coordination of their atoms. Here we present ab initio electronic structure and quantum transport calculations of ideal infinitely long NiO chains and of more realistic short ones suspended between Ni electrodes. While infinite chains are insulating, short suspended chains are half-metallic minority-spin conductors which display very large magnetoresistance and a spin-valve behaviour controlled by a single atom.
Using the full-potential local orbital minimum-basis method,the Ti2-based full-Heusler alloys are studied. The results show that these compounds exhibit a half-metallic behavior, however, in contrast to the conventional full-Heusler alloys,the full-Heusler alloys show a Slater-Pauling behavior and the total spin magnetic moment per unit cell(Mt) following the rule Mt=Zt-18. The origin of the gap in these half-metallic alloys are well understood. It is found that the half-metallic properties of Ti2-based compounds are insensitive to the lattice distortion and a fully spin polarization can be ob…
Using the fully-relativistic screened Korringa-Kohn-Rostoker method I study the orbital magnetism in the half-metallic Heusler alloys. Orbital moments are almost completely quenched and they are negligible with respect to the spin moments. The change in the atomic-resolved orbital moments can be easily explained in terms of the spin-orbit strength and hybridization effects. Finally I discuss the orbital and spin moments derived from X-ray magnetic circular dichroism experiments.
Two-dimensional (2D) intrinsic half-metallic materials are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. Using first-principles calculations based on density-functional theory (DFT), we predicted that single-layer MnAsS$_4$ was a 2D intrinsic ferromagnetic (FM) half-metal. The half-metallic spin gap for single-layer MnAsS$_4$ is about 1.46 eV, and it has a large spin splitting of about 0.49 eV in the conduction band. Monte Carlo simulations predicted the Curie temperature (\emph{T}$_c…
We perform high-field magnetization measurements on the triangular lattice antiferromagnet Fe$_{1/3}$NbS$_2$. We observe a plateau in the magnetization centered at approximately half the saturation magnetization over a wide range of temperature and magnetic field. From density functional theory calculations, we determine a likely set of magnetic exchange constants. Incorporating these constants into a minimal Hamiltonian model of our material, we find that the plateau and of the $Z_3$ symmetry breaking ground state both arise from interplane and intraplane antiferromagnetic interactions acting…
We have studied zig-zag boron nitride (BN) nanotubes doped with the Ni hexagonal-closepacked nanowire. The doped BN nanotubes are ferromagnetic metals with substantial magnetism. Some special magnetic properties resulting from the interaction between the Ni nanowire and BN nanotubes are found. The Ni doped BN(9,0) nanotube shows semi-half-metallic behavior, which could become half-metallic after doping electrons more than 1.4 e/unit cell. The intrinsic halfmetallic behavior could be achieved by two dierent ways: one is coating the Ni nanowire with a smaller BN nanotube, i.e., BN(8,0), the othe…
Half-Heusler compounds with 18 valence electrons per unit cell are well-known non-magnetic semiconductors. Employing first-principles electronic band structure calculations, we study the interface properties of the half-Heusler heterojunctions based on FeVSb, CoTiSb, CoVSn, and NiTiSn compounds, which belong to this category of materials. Our results show that several of these heterojunction interfaces become not only metallic but also magnetic. The emergence of spin-polarization is accompanied by the formation of two-dimensional electron gas (2DEG) or hole gas (2DHG) at the interface. We qual…
We investigated the electronic and magnetic properties of a series of zinc-blend II-V compounds by carrying out density-functional-theory calculations including spin-orbit couplings. Contrary to the case of CaN and CaP, the half-metallic characteristics of the II-V compounds such as CaSb and CaBi were found to be destroyed. Our analysis of the valence band structures of CaAs, CaSb, and CaBi revealed a critical role of the spin-orbit coupling interactions on the exchange-split band structure, thereby leading to breakdown of the half-metallic ferromagnetism for the systems with heavier group V e…
