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Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
In this work, we develop a coupled layer construction of fracton topological orders in $d=3$ spatial dimensions. These topological phases have sub-extensive topological ground-state degeneracy and possess excitations whose movement is…
In 2D materials, the quantum confinement and van der Waals-type interlayer interactions largely govern the fundamental electronic and optical properties, and the dielectric screening plays a dominant role in the excitonic properties. This…
The van der Waals heterostructures of allotropes of phosphorene (${\alpha}$- and $\beta-P$) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory. The semiconducting…
Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…
Black phosphorus consists of stacked layers of phosphorene, a two-dimensional semiconductor with promising device characteristics. We report the realization of a widely tunable bandgap in few-layer black phosphorus doped with potassium…
Nelson et al. [Phys. Rev. B 95, 054118 (2017)] recently have reported first-principles calculations on the behaviour of group-II difluorides (BeF$_{2}$, MgF$_{2}$, and CaF$_{2}$) under high-pressure and low- and high-temperature conditions.…
Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us…
Violet phosphorus (VP), the most stable phosphorus allotrope, is a van der Waals semiconductor that can be used to construct $\textit{p}$-type nanodevices. Recently, high-quality VP crystals have been synthesized while a deep insight into…
The presence of finite bandgap and high mobility in semiconductor few-layer black phosphorus offers an attractive prospect for using this material in future two-dimensional electronic devices. Here we demonstrate for the first time fully…
Topologically ordered phases are characterized by long-range quantum entanglement and fractional statistics rather than by symmetry breaking. First observed in a fractionally filled continuum Landau level, topological order has since been…
Ferroelectricity has a wide range of applications in functional electronics and is extremely important for the development of next-generation information storage technology, but it is difficult to achieve due to its special symmetry…
We demonstrate that an array of discrete waveguides on a slab substrate, both featuring the $\chi^{2}$ nonlinearity, supports stable solitons composed of discrete and continuous components. Two classes of fundamental composite solitons are…
Through infrared spectroscopy, we systematically study the pressure effect on electronic structures of few-layer black phosphorus (BP) with layer number ranging from 2 to 13. We reveal that the pressure-induced shift of optical transitions…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
It has long been thought that macroscopic phase coherence breaks down in effectively lower-dimensional superconducting systems even at zero temperature due to enhanced topological quantum phase fluctuations. In quasi-1D wires, these…
Half-Heusler compounds are known for their various compositions and multifunctional properties including topological phases. In this study, we investigate the topological classification of this class of materials based on the ordering of…
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However,…
The biaxial van der Waals crystal {\alpha}-phase molybdenum trioxide ({\alpha}-MoO3) supports hyperbolic phonon-polaritons with anomalous dispersion in the Type-I Reststrahlen band (RB-I). Despite the low loss and long lifetime of these…
Topological insulators have emerged as a major topic of condensed matter physics research with several novel applications proposed. Although there are now a number of established experimental examples of materials in this class, all of them…