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Register a new userHalf-Heusler alloy LiBaBi: A new topological semimetal with five-fold band degeneracy
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Based on first-principles study, we report the finding of a new topological semimetal LiBaBi in half-Heusler phase. The remarkable feature of this nonmagnetic, inversion-symmetry-breaking material is that it consists of only simple $s$- and $p$-block elements. Interestingly, the material is ordinary insulator in the absence of spin-orbit coupling (SOC) and becomes nodal-surface topological semimetal showing drumhead states when SOC is included. This is in stark contrast to other nodal-line and nodal-surface semimetals, where the extended nodal structure is destroyed once SOC is included. Importantly, the linear band crossings host three-, four-, five- and six-fold degeneracies near the Fermi level, making this compound very attractive for the study of `unconventional fermions. The band crossing points form a three-dimensional nodal structure around the zone center at the Fermi level. We identify the surface states responsible for the appearance of the drumhead states. The alloy also shows a phase transition from topological semimetal to a trivial insulator on application of pressure. In addition to revealing an intriguing effect of SOC on the nodal structure, our findings introduce a new half-Heusler alloy in the family of topological semimetals, thus creating more avenues for experimental exploration.
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Topological materials often exhibit remarkably linear, non-saturating magnetoresistance (LMR), which is both of scientific and technological importance. However, the role of topologically non-trivial states in the emergence of such a behaviour has been difficult to establish in experiments. Here, we show how strong interaction between the topological surface states (TSS) with a positive g-factor and the bulk carriers can lead to a smearing of the Landau levels giving rise to an LMR behavior in a semi-metallic Heusler compound. The role of TSS is established by controllably reducing the surface-bulk coupling by a combination of substitution alloying and the application of high magnetic field, when the LMR behavior transmutes into a quantum Hall phase arising from the TSS. Our work establishes that small changes in the coupling strength between the surface and the bulk carriers can have a profound impact on the magnetotransport behavior in topological materials. In the process, we lay out a strategy to both reveal and manipulate the exotic properties of TSS in compounds with a semi-metallic bulk band structure, as is the case in multi-functional Heusler compounds.
We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. Thiseffect can provide tunable spintronics properties. Using the density functional theory (DFT) withreliable implementations of the electron correlation effects, we find Mn2ScSi total energy curvesconsisting of distinct branches with a very small energy difference. The phase at low lattice crystalvolume is a low magnetic half-metallic state while the phase at high lattice crystal volume is a highmagnetic metallic state. We suggest that the transition between half-metallic and metallic statescan be triggered by a triaxial contraction/expansion of the crystal lattice or by an external magneticfield if we assume that the lattice is cubic and remains cubic under expansion/contraction. However,the phase at high volume can also undergo an austenite-martensite phase transition because of thepresence of Jahn-Teller active3delectrons on the Mn atoms.
We report on optically induced, ultrafast magnetization dynamics in the Heusler alloy $mathrm{Co_{2}FeAl}$, probed by time-resolved magneto-optical Kerr effect. Experimental results are compared to results from electronic structure theory and atomistic spin-dynamics simulations. Experimentally, we find that the demagnetization time ($tau_{M}$) in films of $mathrm{Co_{2}FeAl}$ is almost independent of varying structural order, and that it is similar to that in elemental 3d ferromagnets. In contrast, the slower process of magnetization recovery, specified by $tau_{R}$, is found to occur on picosecond time scales, and is demonstrated to correlate strongly with the Gilbert damping parameter ($alpha$). Our results show that $mathrm{Co_{2}FeAl}$ is unique, in that it is the first material that clearly demonstrates the importance of the damping parameter in the remagnetization process. Based on these results we argue that for $mathrm{Co_{2}FeAl}$ the remagnetization process is dominated by magnon dynamics, something which might have general applicability.
Materials with high carrier mobility showing large magnetoresistance (MR) have recently received much attention because of potential applications in future high-performance magneto-electric devices. Here, we report on the discovery of an electron-hole-compensated half-Heusler semimetal LuPtBi that exhibits an extremely high electron mobility of up to 79000 cm2/Vs with a non-saturating positive MR as large as 3200% at 2 K. Remarkably, the mobility at 300 K is found to exceed 10500 cm2/Vs, which is among the highest values reported in three-dimensional bulk materials thus far. The clean Shubnikov-de Haas quantum oscillation observed at low temperatures and the first-principles calculations together indicate that the high electron mobility is due to a rather small effective carrier mass caused by the distinctive band structure of the crystal. Our finding provide a new approach for finding large, high-mobility MR materials by designing an appropriate Fermi surface topology starting from simple electron-hole-compensated semimetals.
Co2FeSi, a Heusler alloy with the highest magnetic moment per unit cell and the highest Curie temperature, has largely been described theoretically as a half-metal. This conclusion, however, disagrees with Point Contact Andreev Reflection (PCAR) spectroscopy measurements, which give much lower values of spin polarization, P. Here, we present the spin polarization measurements of Co2FeSi by the PCAR technique, along with a thorough computational exploration, within the DFT and a GGA+U approach, of the Coulomb exchange U-parameters for Co and Fe atoms, taking into account spin-orbit coupling. We find that the orbital contribution (mo) to the total magnetic moment (mT) is significant, since it is at least 3 times greater than the experimental uncertainty of mT. Account of mo radically affects the acceptable values of U. Specifically, we find no values of U that would simultaneously satisfy the experimental values of the magnetic moment and result in the half-metallicity of Co2FeSi. On the other hand, the ranges of U that we report as acceptable are compatible with spin polarization measurements (ours and the ones found in the literature), which all are within approximately 40-60% range. Thus, based on reconciling experimental and computational results, we conclude that: a) spin-orbit coupling cannot be neglected in calculating Co2FeSi magnetic properties, and b) Co2FeSi Heusler alloy is not half-metallic. We believe that our approach can be applied to other Heusler alloys such as Co2FeAl.
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