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Register a new userMajority-spin non-quasiparticle states in half-metallic ferrimagnet Mn$_2$VAl
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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.
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A ternary ferrimagnetic half-metal, constructed through substituting 25% Fe for Mn in zincblende semiconductor MnTe, is predicted in terms of accurate first-principles calculations. It has a large half-metallic (HM) gap of 0.54eV and its ferrimagnetic order is very stable against other magnetic fluctuations. The HM ferrimagnetism is formed because the complete moment compensation in the antiferromagnetic MnTe is replaced by an uncomplete one in the Fe-substituted MnTe. This should make a novel approach to new HM materials. The half-metal could be fabricated because Fe has good affinity with Mn, and useful for spintronics.
We have studied the electronic structure of ferrimagnetic Mn2VAl single crystal by means of soft X-ray absorption spectroscopy (XAS), X-ray absorption magnetic circular dichroism (XMCD) and resonant soft X-ray inelastic scattering (RIXS). We have successfully observed the XMCD signals for all constitute elements, supporting the spin polarized states at the Fermi level. The Mn $L_{2,3}$ XAS and XMCD spectra are reproduced by the spectral simulation based on density-functional theory (DFT), indicating itinerant character of the Mn 3d states. On the other hand, V $3d$ electrons are rather localized since the ionic model can qualitatively explain the V $L_{2,3}$ XAS and XMCD spectra as well as the local dd excitation revealed by V $L_3$ RIXS.
Cobaltates have rich spin-states and diverse properties. Using spin-state pictures and firstprinciples calculations, here we study the electronic structure and magnetism of the mixed-valent double perovskite YBaCo2O6. We find that YBaCo2O6 is in the formal intermediate-spin (IS) Co3+/low-spin (LS) Co4+ ground state. The hopping of eg electron from IS-Co3+ to LS-Co4+ via double exchange gives rise to a ferromagnetic half-metallicity, which well accounts for the recent experiments. The reduction of both magnetization and Curie temperature by oxygen vacancies is discussed, aided with Monte Carlo simulations. We also explore several other possible spin-states and their interesting electronic/magnetic properties. Moreover, we predict that a volume expansion more than 3% would tune YBaCo2O6 into the high-spin (HS) Co3+/LS Co4+ ferromagnetic state and simultaneously drive a metal-insulator transition. Therefore, spin-states are a useful parameter for tuning the material properties of cobaltates.
Nodal-chain fermions, as novel topological states of matter, have been hotly discussed in non-magnetic materials. Here, by using first-principles calculations and symmetry analysis, we propose the realization of fully spin-polarized nodal chain in the half-metal state of LiV$_2$O$_4$ compound. The material naturally shows a ferromagnetic ground state, and takes on a half-metal band structure with only the bands from the spin-up channel present near the Fermi level. The spin-up bands cross with each other, which form two types of nodal loops. These nodal loops arise from band inversion and are under the protection of the glide mirror symmetries. Remarkably, we find the nodal loops conjunct with each other and form chain-like nodal structure. Correspondingly, the w-shaped surface states are also fully spin-polarized. The fully spin-polarized nodal chain identified here has not been proposed in realistic materials before. An effective model is constructed to describe the nature of nodal chain. The effects of the electron correlation, the lattice strains, and the spin-orbit coupling are discussed. The fully spin-polarized bulk nodal-chain and the associated nontrivial surface states for a half-metal may open novel applications in spintronics.
Macroscopic magnetic properties and microscopic magnetic structure of Rb$_2$Mn$_3$(MoO$_4$)$_3$(OH)$_2$ (space group $Pnma$) are investigated by magnetization, heat capacity and single-crystal neutron diffraction measurements. The compounds crystal structure contains bond-alternating [Mn$_3$O$_{11}$]$^{infty}$ chains along the $b$-axis, formed by isosceles triangles of Mn ions occupying two crystallographically nonequivalent sites (Mn1 site on the base and Mn2 site on the vertex). These chains are only weakly linked to each other by nonmagnetic oxyanions. Both SQUID magnetometry and neutron diffraction experiments show two successive magnetic transitions as a function of temperature. On cooling, it transitions from a paramagnetic phase into an incommensurate phase below 4.5~K with a magnetic wavevector near ${bf k}_{1} = (0,~0.46,~0)$. An additional commensurate antiferromagnetically ordered component arises with ${bf k}_{2} = (0,~0,~0)$, forming a complex magnetic structure below 3.5~K with two different propagation vectors of different stars. On further cooling, the incommensurate wavevector undergoes a lock-in transition below 2.3~K. The experimental results suggest that the magnetic superspace group is $Pnma.1(0b0)s0ss$ for the single-${bf k}$ incommensurate phase and is $Pnma(0b0)00s$ for the 2-${bf k}$ magnetic phase. We propose a simplified magnetic structure model taking into account the major ordered contributions, where the commensurate ${bf k}_{2}$ defines the ordering of the $c$-axis component of Mn1 magnetic moment, while the incommensurate ${bf k}_{1}$ describes the ordering of the $ab$-plane components of both Mn1 and Mn2 moments into elliptical cycloids
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