Monolayer transition metal dichalcogenides (TMDs) offer new opportunities for realizing quantum dots (QDs) in the ultimate two-dimensional (2D) limit. Given the rich control possibilities of electron valley pseudospin discovered in the monolayers, th
is quantum degree of freedom can be a promising carrier of information for potential quantum spintronics exploiting single electrons in TMD QDs. An outstanding issue is to identify the degree of valley hybridization, due to the QD confinement, which may significantly change the valley physics in QDs from its form in the 2D bulk. Here we perform a systematic study of the intervalley coupling by QD confinement potentials on extended TMD monolayers. We find that the intervalley coupling in such geometry is generically weak due to the vanishing amplitude of the electron wavefunction at the QD boundary, and hence valley hybridization shall be well quenched by the much stronger spin-valley coupling in monolayer TMDs and the QDs can well inherit the valley physics of the 2D bulk. We also discover sensitive dependence of intervalley coupling strength on the central position and the lateral length scales of the confinement potentials, which may possibly allow tuning of intervalley coupling by external controls
We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly contribut
ed by the $d_{z^{2}}$, $d_{xy}$, and $d_{x^{2}-y^{2}}$ orbitals of $M$ atoms, the TB model is constructed using these three orbitals based on the symmetries of the monolayers. Parameters of the TB model are fitted from the first-principles energy bands for all $MX_2$ monolayers. The TB model involving only the nearest-neighbor $M$-$M$ hoppings is sufficient to capture the band-edge properties in the $pm K$ valleys, including the energy dispersions as well as the Berry curvatures. The TB model involving up to the third-nearest-neighbor $M$-$M$ hoppings can well reproduce the energy bands in the entire Brillouin zone. Spin-orbit coupling in valence bands is well accounted for by including the on-site spin-orbit interactions of $M$ atoms. The conduction band also exhibits a small valley-dependent spin splitting which has an overall sign difference between Mo$X_{2}$ and W$X_{2}$. We discuss the origins of these corrections to the three-band model. The three-band TB model developed here is efficient to account for low-energy physics in $MX_2$ monolayers, and its simplicity can be particularly useful in the study of many-body physics and physics of edge states.
We use a Greens function method to study the temperature-dependent average moment and magnetic phase-transition temperature of the striped antiferromagnetism of LaFeAsO, and other similar compounds, as the parents of FeAs-based superconductors. We co
nsider the nearest and the next-nearest couplings in the FeAs layer, and the nearest coupling for inter-layer spin interaction. The dependence of the transition temperature TN and the zero-temperature average spin on the interaction constants is investigated. We obtain an analytical expression for TN and determine our temperature-dependent average spin from zero temperature to TN in terms of unified self-consistent equations. For LaFeAsO, we obtain a reasonable estimation of the coupling interactions with the experimental transition temperature TN = 138 K. Our results also show that a non-zero antiferromagnetic (AFM) inter-layer coupling is essential for the existence of a non-zero TN, and the many-body AFM fluctuations reduce substantially the low-temperature magnetic moment per Fe towards the experimental value. Our Greens function approach can be used for other FeAs-based parent compounds and these results should be useful to understand the physical properties of FeAs-based superconductors.
