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Register a new userAb-initio investigation of lattice distortions in response to van der Waals interactions in FeSe
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The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been controversial results regarding the importance of the $k_z$ dependence of the electronic dispersion, the gap structure and the pairing mechanisms of iron-based superconductivity. Here, we present a detailed investigation of the van der Waals interaction in FeSe and its interplay with magnetic disorder and real space structural properties. Using density functional theory we show that they need to be taken into account upon investigation of the 3-dimensional effects, including non-trivial topology, of FeSe$_{1-x}$Te$_x$ and FeSe$_{1-x}$S$_x$ systems. In addition, the impact of paramagnetic (PM) disorder is considered within the spin-space average approach. Our calculations show that the PM relaxed structure supports the picture of different competing ordered magnetic states in the nematic regime, yielding magnetic frustration.
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The atomic-level vdW heterostructures have been one of the most interesting quantum material systems, due to their exotic physical properties. The interlayer coupling in these systems plays a critical role to realize novel physical observation and enrich interface functionality. However, there is still lack of investigation on the tuning of interlayer coupling in a quantitative way. A prospective strategy to tune the interlayer coupling is to change the electronic structure and interlayer distance by high pressure, which is a well-established method to tune the physical properties. Here, we construct a high-quality WS2/MoSe2 heterostructure in a DAC and successfully tuned the interlayer coupling through hydrostatic pressure. Typical photoluminescence spectra of the monolayer MoSe2 (ML-MoSe2), monolayer WS2 (ML-WS2) and WS2/MoSe2 heterostructure have been observed and its intriguing that their photoluminescence peaks shift with respect to applied pressure in a quite different way. The intralayer exciton of ML-MoSe2 and ML-WS2 show blue shift under high pressure with a coefficient of 19.8 meV/GPa and 9.3 meV/GPa, respectively, while their interlayer exciton shows relative weak pressure dependence with a coefficient of 3.4 meV/GPa. Meanwhile, external pressure helps to drive stronger interlayer interaction and results in a higher ratio of interlayer/intralayer exciton intensity, indicating the enhanced interlayer exciton behavior. The first-principles calculation reveals the stronger interlayer interaction which leads to enhanced interlayer exciton behavior in WS2/MoSe2 heterostructure under external pressure and reveals the robust peak of interlayer exciton. This work provides an effective strategy to study the interlayer interaction in vdW heterostructures, which could be of great importance for the material and device design in various similar quantum systems.
The current family of experimentally realized two-dimensional magnetic materials consist of 3$d$ transition metals with very weak spin-orbit coupling. In contrast, we report a new platform in a chemically bonded and layered 4$d$ oxide, with strong electron correlations and competing spin-orbit coupling. We synthesize ultra-thin sheets of SrRu$_2$O$_6$ using scalable liquid exfoliation. These exfoliated sheets are characterized by complementary experimental and theoretical techniques. The thickness of the nano-sheets varies between three to five monolayers, and within the first-principles calculations, we show that antiferromagnetism survives in these ultra-thin layers. Experimental data suggest that exfoliation occurs from the planes perpendicular to the $c$-axis as the intervening hexagonal Sr-lattice separates the two-dimensional magnetic honeycomb Ru-layers. The high-resolution transmission electron microscope images indicate that the average inter-atomic spacing between the Ru-layers is slightly reduced, which agrees with the present calculations. The signatures of rotational stacking of the nanosheets are also observed. Such new two-dimensional platform offers enormous possibilities to explore emergent properties that appear due to the interplay between magnetism, strong correlations and spin-orbit coupling. Moreover, these effects can be further tuned as a function of layer thickness.
We investigate near-Fermi-energy (EF) element-specific electronic and spin states of ferromagnetic van der Waals (vdW) metal Fe5GeTe2. The soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) measurement provides spectroscopic evidence of localized Fe 3d band. We also find prominent hybridization between the localized Fe 3d band and the delocalized Ge/Te p bands. This picture is strongly supported from direct observation of the remarkable spin polarization of the ligand p bands near EF, using x-ray magnetic circular dichroism (XMCD) measurements. The strength of XMCD signal from ligand element Te shows the highest value, as far as we recognize, among literature reporting finite XMCD signal for none-magnetic element in any systems. Combining SX-ARPES and elemental selective XMCD measurements, we collectively point an important role of giant spin polarization of the delocalized ligand Te states for realizing itinerant long-range ferromagnetism in Fe5GeTe2. Our finding provides a fundamental elemental selective view-point for understanding mechanism of itinerant ferromagnetism in low dimensional compounds, which also leads insight for designing exotic magnetic states by interfacial band engineering in heterostructures.
Magnetic skyrmions in 2D chiral magnets are in general stabilized by a combination of Dzyaloshinskii-Moriya interaction and external magnetic field. Here, we show that skyrmions can also be stabilized in twisted moire superlattices in the absence of an external magnetic field. Our setup consists of a 2D ferromagnetic layer twisted on top of an antiferromagnetic substrate. The coupling between the ferromagnetic layer and the substrate generates an effective alternating exchange field. We find a large region of skyrmion crystal phase when the length scales of the moire periodicity and skyrmions are compatible. Unlike chiral magnets under magnetic field, skyrmions in moire superlattices show enhanced stability for the easy-axis (Ising) anisotropy which can be essential to realize skyrmions since most van der Waals magnets possess easy-axis anisotropy.
We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi$_2$Se$_3$ and Bi$_2$Te$_3$ using ab initio density functional methods, and systematically compare the results of different methods of including van der Waals (vdW) interactions. We show that the methods utilizing semi-empirical energy corrections yield accurate descriptions of these materials, with the most precise results obtained by properly accounting for the long-range tail of the vdW interactions. The bulk lattice constants, distances between quintuple layers and the Dirac velocity of the topological surface states (TSS) are all in excellent agreement with experiment. In Bi$_2$Te$_3$, hexagonal warping of the energy dispersion leads to complex spin textures of the TSS at moderate energies, while in Bi$_2$Se$_3$ these states remain almost perfectly helical away from the Dirac point, showing appreciable signs of hexagonal warping at much higher energies, above the minimum of the bulk conduction band. Our results establish a framework for unified and systematic self-consistent first principles calculations of topological insulators in bulk, slab and interface geometries, and provides the necessary first step towards ab initio modeling of topological heterostructures.
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