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Register a new userOne-dimensional half-metallic interfaces of two-dimensional honeycomb insulators
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We study zigzag interfaces between insulating compounds that are isostructural to graphene, specifically II-VI, III-V and IV-IV two-dimensional (2D) honeycomb insulators. We show that these one-dimensional interfaces are polar, with a net density of excess charge that can be simply determined by using the ideal (integer) formal valence charges, regardless of the predominant covalent character of the bonding in these materials. We justify this finding on fundamental physical grounds, by analyzing the topology of the formal polarization lattice in the parent bulk materials. First principles calculations elucidate an electronic compensation mechanism not dissimilar to oxide interfaces, which is triggered by a Zener-like charge transfer between interfaces of opposite polarity. In particular, we predict the emergence of one dimensional electron and hole gases (1DEG), which in some cases are ferromagnetic half-metallic.
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The bulk electric polarization $P$ of one-dimensional crystalline insulators is defined modulo a polarization quantum $P_q$. The latter is a measurable quantity that depends on the number $n_s$ of sites per unit cell. For two-band models, $n_s=1$ or $2$ and $P_q=g/n_s$ ($g=1$ or $2$ being the spin degeneracy). For inversion-symmetric crystals either $P=0$ or $P_q/2$ mod $P_q$. Depending on the position of the two inversion centers with respect to the ions, three situations arise: bond, site or mixed inversion. As representative two-band examples of these three cases, we study the Su-Schrieffer-Heeger (SSH), charge density wave (CDW) and Shockley models. SSH has a unique phase with $P=0$ mod $g/2$, CDW has a unique phase with $P=g/4$ mod $g/2$, and Shockley has two distinct phases with $P=0$ or $g/2$ mod $g$. In all three cases, as long as inversion symmetry is present, chiral symmetry is found to be irrelevant for $P$. As a generalization of SSH and CDW, we analytically compute $P$ for the RM model and illustrate the role of the unusual $P_q=g/2$ on edge and soliton fractional charges and on adiabatic pumping.
The orbital-Hall effect (OHE), similarly to the spin-Hall effect (SHE), refers to the creation of a transverse flow of orbital angular momentum that is induced by a longitudinally applied electric field. For systems in which the spin-orbit coupling (SOC) is sizeable, the orbital and spin angular momentum degrees of freedom are coupled, and an interrelationship between charge, spin and orbital angular momentum excitations is naturally established. The OHE has been explored mostly in metallic systems, where it can be quite strong. However, several of its features remain unexplored in two-dimensional (2D) materials. Here, we investigate the role of orbital textures for the OHE displayed by multi-orbital 2D materials. We predict the appearance of a rather large orbital Hall effect in these systems both in their metallic and insulating phases. In some cases, the orbital Hall currents are larger than the spin Hall ones, and their use as information carriers widens the development possibilities of novel spin-orbitronic devices.
We demonstrate how weak hybridization can lead to apparent heavy doping of 2d materials even in case of physisorptive binding. Combining ab-intio calculations and a generic model we show that strong reshaping of Fermi surfaces and changes in Fermi volumes on the order of several 10$%$ can arise without actual charge transfer. This pseudodoping mechanism is very generically effective in metallic 2d materials either weakly absored to metallic substrates or embedded in vertical heterostructures. It can explain strong apparent doping of TaS2 on Au (111) observed in recent experiments. Consequences of pseudodoping for many-body instabilities are discussed.
Using density functional theory we have performed theoretical investigations of the electronic properties of a free-standing one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multi-decker V_n(C6H6)_{n+1} clusters which can be synthesized. We predict that the ground state of the wire is a 100% spin-polarized ferromagnet (half-metal). Its density of states is metallic at the Fermi energy for the minority electrons and shows a semiconductor gap for the majority electrons. We found that the half-metallic behavior is conserved up to 12%, longitudinal elongation of the wire. However, under further stretching, the system exhibits a transition to a high-spin ferromagnetic state that is accompanied by an abrupt jump of the magnetic moment and a gain of exchange energy.
Using a low-temperature conductive-tip atomic force microscope in cross-section geometry we have characterized the local transport properties of the metallic electron gas that forms at the interface between LaAlO3 and SrTiO3. At low temperature, we find that the carriers do not spread away from the interface but are confined within ~10 nm, just like at room temperature. Simulations taking into account both the large temperature and electric-field dependence of the permittivity of SrTiO3 predict a confinement over a few nm for sheet carrier densities larger than ~6 10^13 cm-2. We discuss the experimental and simulations results in terms of a multi-band carrier system. Remarkably, the Fermi wavelength estimated from Hall measurements is ~16 nm, indicating that the electron gas in on the verge of two-dimensionality.
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