Search

Motivated by the recently synthesized insulating nickelate Ni$_2$Mo$_3$O$_8$, which has been reported to have an unusual non-collinear magnetic order of Ni$^{2+}$ $S=1$ moments with a nontrivial angle between adjacent spins, we construct an effective spin-1 model on the honeycomb lattice, with the exchange parameters determined with the help of first principles electronic structure calculations. The resulting bilinear-biquadratic model, supplemented with the realistic crystal-field induced anisotropy, favors the collinear N\'eel state. We find that the crucial key to explaining the observed noncollinear spin structure is the inclusion of the Dzyaloshinskii--Moriya (DM) interaction between the neighboring spins. By performing the variational mean-field and linear spin-wave theory (LSWT) calculations, we determine that a realistic value of the DM interaction $D\approx 2.78$ meV is sufficient to quantitatively explain the observed angle between the neighboring spins. We furthermore compute the spectrum of magnetic excitations within the LSWT and random-phase approximation (RPA) which should be compared to future inelastic neutron measurements.

Single crystals of ${\mathrm{Sr}}_{2}{\mathrm{Mn}}_{3}{\mathrm{As}}_{2}{\mathrm{O}}_{2}$ have been grown for the first time, for which we show a possible layer-selective Mott insulator behavior. This compound stands out as a hybrid structure of ${\mathrm{MnO}}_{2}$ and MnAs layers, analogously to the active ${\mathrm{CuO}}_{2}$ and FeAs layers, respectively, in the cuprate and iron-based high-temperature superconductors. Electrical transport, neutron diffraction measurements, together with density functional theory calculations on ${\mathrm{Sr}}_{2}{\mathrm{Mn}}_{3}{\mathrm{As}}_{2}{\mathrm{O}}_{2}$ single crystals converge toward a picture of independent magnetic order at ${T}_{1}\ensuremath{\sim}79$ K and ${T}_{2}\ensuremath{\sim}360$ K for the two Mn sublattices, with insulating behavior at odds with the metallic behavior predicted by calculations. Furthermore, our inelastic neutron-scattering studies of spin-wave dispersions for the Mn(1) sublattice reveal an effective magnetic exchange coupling of $SJ\ensuremath{\sim}3.7$ meV. This is much smaller than those for the Mn(2) sublattice.

Kondo-based semimetals and semiconductors are of extensive current interest as a viable platform for strongly correlated states. It is thus important to understand the routes towards such dilute-carrier correlated states. One established pathway is through Kondo effect in metallic non-magnetic analogues. Here we advance a new mechanism, through which Kondo-based semimetals develop out of conduction electrons with a low carrier-density in the presence of an even number of rare-earth sites. We demonstrate this effect by studying the Kondo material Yb3Ir4Ge13 along with its closed-f-shell counterpart, Lu3Ir4Ge13. Through magnetotransport, optical conductivity and thermodynamic measurements, we establish that the correlated semimetallic state of Yb3Ir4Ge13 below its Kondo temperature originates from the Kondo effect of a low carrier conduction-electron background. In addition, it displays fragile magnetism at very low temperatures, which, in turn, can be tuned to a non Fermi liquid regime through Lu-for-Yb substitution. These findings are connected with recent theoretical studies in simplified models. Our results open an entirely new venue to explore the strong correlation physics in a semimetallic environment.

We performed electronic structure calculations based on the first-principles many-body theory approach in order to study quasiparticle band gaps, and optical absorption spectra of hydrogen-passivated zigzag SiC nanoribbons. Self-energy corrections are included using the GW approximation, and excitonic effects are included using the Bethe-Salpeter equation. We have systematically studied nanoribbons that have widths between 0.6 $\text{nm}$ and 2.2 $\text{nm}$. Quasiparticle corrections widened the Kohn-Sham band gaps because of enhanced interaction effects, caused by reduced dimensionality. Zigzag SiC nanoribbons with widths larger than 1 nm, exhibit half-metallicity at the mean-field level. The self-energy corrections increased band gaps substantially, thereby transforming the half-metallic zigzag SiC nanoribbons, to narrow gap spin-polarized semiconductors. Optical absorption spectra of these nanoribbons get dramatically modified upon inclusion of electron-hole interactions, and the narrowest ribbon exhibits strongly bound excitons, with binding energy of 2.1 eV. Thus, the narrowest zigzag SiC nanoribbon has the potential to be used in optoelectronic devices operating in the IR region of the spectrum, while the broader ones, exhibiting spin polarization, can be utilized in spintronic applications., Comment: 22 pages, 6 figures (included)

A first principles many-body approach is employed to calculate the band structure and optical response of nanometer sized ribbons of SiC. Many-body effects are incorporated using the GW approximation, and excitonic effects are included using the Bethe-Salpeter equation. Both unpassivated and hydrogen passivated armchair SiC nanoribbons are studied. As a consequence of low dimensionality, large quasiparticle corrections are seen to the Kohn-Sham energy gaps. In both cases quasiparticle band gaps are increased by up to 2 eV, as compared to their Kohn-Sham energy values. Inclusion of electron-hole interactions modifies the absorption spectra significantly, giving rise to strongly bound excitonic peaks in these systems.The results suggest that hydrogen-passivated armchair SiC nanoribbons have the potential to be used in optoelectronic devices operating in the UV-Vis region of the spectrum. We also compute the formation energies of these nanoribbons as a function of their widths, and conclude that hydrogen-saturated ribbons will be much more stable as compared to the bare ones., 18 pages, 7 figures (included)