No Arabic abstract
By the first-principles electronic structure calculations, we have systematically studied the electronic structures of recently discovered extremely large magnetoresistance (XMR) materials LaSb and LaBi. We find that both LaSb and LaBi are semimetals with the electron and hole carriers in perfect balance. The calculated carrier densities in the order of $10^{20}$ cm$^{-3}$ are in good agreement with the experimental values, implying long mean free time of carriers and thus high carrier mobilities. With a semiclassical two-band model, the perfect charge compensation and high carrier mobilities naturally explain (i) the XMR observed in LaSb and LaBi; (ii) the non-saturating quadratic dependence of XMR on external magnetic field; and (iii) the resistivity plateau in the turn-on temperature behavior at very low temperatures. The explanation of these features without resorting to the topological effect indicates that they should be the common characteristics of all perfectly electron-hole compensated semimetals.
Several early transition metal dipnictides have been found to host topological semimetal states and exhibit large magnetoresistance. In this study, we use angle-resolved photoemission spectroscopy (ARPES) and magneto-transport to study the electronic properties of a new transition metal dipnictide ZrP$_2$. We find that ZrP$_2$ exhibits an extremely large and unsaturated magnetoresistance of up to 40,000 % at 2 K, which originates from an almost perfect electron-hole compensation. Our band structure calculations further show that ZrP$_2$ hosts a topological nodal loop in proximity to the Fermi level. Based on the ARPES measurements, we confirm the results of our calculations and determine the surface band structure. Our study establishes ZrP$_2$ as a new platform to investigate near-perfect electron-hole compensation and its interplay with topological band structures.
Fully-relativistic first-principles calculations of the Fe(001) surface demonstrate that resonant surface (interface) states may produce sizeable tunneling anisotropic magnetoresistance in magnetic tunnel junctions with a single magnetic electrode. The effect is driven by the spin-orbit coupling. It shifts the resonant surface band via the Rashba effect when the magnetization direction changes. We find that spin-flip scattering at the interface is controlled not only by the strength of the spin-orbit coupling, but depends strongly on the intrinsic width of the resonant surface states.
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, seemingly unphysically large. In this work, we investigate the possible reasons for this and revisit the methods that address the calculation of charged defect structures in periodic DFT. We probe the dependence of the proposed energy corrections to charged defect formation energies on relaxation volumes and find that corrections such as the image charge correction and the alignment correction, which can lead to sizable changes in defect formation energies, have an almost negligible effect on the charged defect relaxation volume. We also investigate the volume for the net neutral defect reactions comprised of individual charged defects, and find that the aggregate formation volumes have reasonable magnitudes. This work highlights an important issue that, as for defect formation energies, the defect formation volumes depend on the choice of reservoir. We show that considering the change in volume of the electron reservoir in the formation reaction of the charged defects, analogous to how volumes of atoms are accounted for in defect formation volumes, can renormalize the formation volumes of charged defects such that they are comparable to neutral defects. This approach enables the description of the elastic properties of isolated charged defects within the overall neutral material, beyond the context of the overall defect reactions that produce the charged defect.
The extremely large magnetoresistance (XMR) material LaBi was reported to become superconducting under pressure accompanying with suppressed magnetoresistance. However, the underlying mechanism is unclear. By using first-principles electronic structure calculations in combination with a semiclassical model, we have studied the electron-phonon coupling and magnetoresistance of LaBi in the pressure range from 0 to 18 GPa. Our calculations show that LaBi undergoes a structural phase transition from a face-centered cubic lattice to a primitive tetragonal lattice at $sim$7 GPa, verifying previous experimental results. Meanwhile, LaBi remains topologically nontrivial across the structural transition. Under all pressures that we have studied, the phonon-mediated mechanism based on the weak electron-phonon coupling cannot account for the observed superconductivity in LaBi, and the calculated magnetoresistance for LaBi does not show a suppression. The distinct difference between our calculations and experimental observations suggests either the existence of extra Bi impurities in the real LaBi compound or the possibility of other unknown mechanism.
We report the magneto-transport properties and the electronic structure of TmSb. TmSb exhibits extremely large transverse magnetoresistance and Shubnikov-de Haas (SdH) oscillation at low temperature and high magnetic field. Interestingly, the split of Fermi surfaces induced by the nonsymmetric spin-orbit interaction has been observed from SdH oscillation. The analysis of the angle-dependent SdH oscillation illustrates the contribution of each Fermi surface to the conductivity. The electronic structure revealed by angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations demonstrates a gap at $X$ point and the absence of band inversion. Combined with the trivial Berry phase extracted from SdH oscillation and the nearly equal concentrations of electron and hole from Hall measurements, it is suggested that TmSb is a topologically trivial semimetal and the observed XMR originates from the electron-hole compensation and high mobility.