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Recent developments in higher-order topological phases have elucidated on the relationship between nontrivial multipole moments in the bulk and the emergence of fractionally quantized charges at the boundary. Here, we put on the table a proposal of the three-dimensional octupole insulator with fractionally quantized corner charges $pm e/8$: sodium chloride, commonly known as table salt. The fractional quantization of the corner charge is unaffected by the quantum fluctuation of the electric charge per ion, as we demonstrate explicitly with ab initio calculations. We further show that the electrostatic signature of the fractional charge is well-preserved even when the ideal crystal is sprinkled with defects, and provide a systematic analysis on how the corner charge contribution could be isolated from the electric-field corrections originating from realistic surface relaxation. Our results suggest that the observation of corner charges from quantized multipole moments in solids might be around the corner.
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Recent studies revealed that the electric multipole moments of insulators result in fractional electric charges localized to the hinges and corners of the sample. We here explore the magnetic analog of this relation. We show that a collinear antiferromagnet with spin $S$ defined on a $d$-dimensional cubic lattice features fractionally quantized magnetization $M_{text{c}}^z=S/2^d$ at the corners. We find that the quantization is robust even in the presence of gapless excitations originating from the spontaneous formation of the Neel order, although the localization length diverges, suggesting a power-law localization of the corner magnetization. When the spin rotational symmetry about the $z$ axis is explicitly broken, the corner magnetization is no longer sharply quantized. Even in this case, we numerically find that the deviation from the quantized value is negligibly small based on quantum Monte Carlo simulations.
Compensation of intrinsic charges is widely used to reduce the bulk conductivity of 3D topological insulators (TIs). Here we use low temperature electron irradiation-induced defects paired with in-situ electrical transport measurements to fine-tune the degree of compensation in Bi2Te3. The coexistence of electrons and holes at the point of optimal compensation can only be explained by bulk carriers forming charge puddles. These need to be considered to understand the electric transport in compensated TI samples, irrespective of the method of compensation.
Using ab initio methods based on density functional theory, the electronic and magnetic structure of layered hexagonal NbSe$_{2}$ is studied. In the case of single-layer NbSe$_{2}$ it is found that, for all the functionals considered, the magnetic solution is lower in energy than the non-magnetic solution. The magnetic ground-state is ferrimagnetic with a magnetic moment of 1.09 $mu_{B}$ at the Nb atoms and a magnetic moment of 0.05 $mu_{B}$, in the opposite direction, at the Se atoms. Our calculations show that single-layer NbSe$_{2}$ does not display a charge density wave instability unless a graphene layer is considered as a substrate. Then, two kinds of 3$times$3 charge density waves are found, which are observed in our STM experiments. This suggest that the driving force of charge instabilities in NbSe$_{2}$ differ in bulk and in the single-layer limit. Our work sets magnetism into play in this highly-correlated 2D material, which is crucial to understand the formation mechanisms of 2D superconductivity and charge density wave order.
Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. Here, we consistently describe collective electronic effects in hole-doped InSe monolayers using advanced many-body techniques. To this end, we derive a realistic electronic-structure model from first principles that takes into account the most important characteristics of this material, including a flat band with prominent van Hove singularities in the electronic spectrum, strong electron-phonon coupling, and weakly-screened long-ranged Coulomb interactions. We calculate the temperature-dependent phase diagram as a function of band filling and observe that this system is in a regime with coexisting charge density wave and ferromagnetic instabilities that are driven by strong electronic Coulomb correlations. This regime can be achieved at realistic doping levels and high enough temperatures, and can be verified experimentally. We find that the electron-phonon interaction does not play a crucial role in these effects, effectively suppressing the local Coulomb interaction without changing the qualitative physical picture.
Charge density waves are ubiquitous phenomena in metallic transition metal dichalcogenides. In NbSe$_2$, a triangular $3times3$ structural modulation is coupled to a charge modulation. Recent experiments reported evidence for a triangular-stripe transition at the surface, due to strain or accidental doping and associated to a $4times4$ modulation. We employ textit{ab-initio} calculations to investigate the strain-induced structural instabilities in a pristine single layer and analyse the energy hierarchy of the structural and charge modulations. Our results support the observation of phase separation between triangular and stripe phases in 1H-NbSe$_2$, relating the stripe phase to compressive isotropic strain, favouring the $4times4$ modulation. The observed wavelength of the charge modulation is also reproduced with good accuracy.
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