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Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
Based on first-principles calculations, we predict that the monolayer AuTe2Cl is a quantum spin Hall (QSH) insulator with a topological band gap about 10 meV. The three-dimensional (3D) AuTe2Cl is a topological semimetal that can be viewed…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one…
Van der Waals heterostructures (vdWHs) allow the assembly of high-crystalline two-dimensional (2D) materials in order to explore dimensionality effects in strongly correlated systems and the emergence of potential new physical scenarios. In…
Misfit compounds are thermodynamically stable stacks of two-dimensional materials, forming a three-dimensional structure that remains incommensurate in one direction parallel to the layers. As a consequence, no true bonding is expected…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
We look at the relationship between the preparation method of Si and Ge nanostructures (NSs) and the structural, electronic, and optical properties in terms of quantum confinement (QC). QC in NSs causes a blue shift of the gap energy with…
We demonstrate a unique class of advanced materials - quantum composites based on polymers with fillers comprised of a van der Waals quantum material that reveals multiple charge-density-wave quantum condensate phases. Materials that…
Semiconductor coupled quantum dots provide a unique opportunity of tuning bandgaps by tailoring band offsets, making them ideal for photovoltaic and other applications. Here, we have studied stability, trends in the band gap, band offsets,…
We show that quantum confinement in the valence and conduction bands of semiconducting single-walled carbon nanotubes can be engineered by means of artificial defects. This ability holds potential for designing future nanotube-based quantum…
The newly discovered kagome metals AV$_3$Sb$_5$ (A = K, Rb, Cs) offer an exciting route to study exotic phases arising due to interplay between electronic correlations and topology. Besides superconductivity, these materials exhibit a…
Conductivity of quantized multilayer metal films is analyzed with an emphasis on scattering by rough interlayer interfaces. Three different types of quantum size effect (QSE) in conductivity are predicted. Two of these QSE are similar to…
Stacking two-dimensional (2D) van der Waals materials with different interlayer atomic registry in a heterobilayer causes the formation of a long-range periodic superlattice that may bestow the heterostructure with exotic properties such as…
Since the initial discovery of two-dimensional van der Waals (vdW) materials, significant effort has been made to incorporate the three properties of magnetism, band structure topology, and strong electron correlations $-$ to leverage…
Novel two-dimensional (2D) atomically flat materials, such as graphene and transition-metal dichalcogenides, exhibit unconventional Dirac electronic spectra. We propose to effectively engineer their interactions with cold atoms in…
We study the optical properties of gapped two-dimensional materials which are subject to the quantum anomalous Hall effect. At sufficiently low temperatures the transmission, reflection and absorption coefficients are found to have a…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…
The quantum anomalous Hall effect (QAHE) is a quantum phenomenon in which a two-dimensional system exhibits a quantized Hall resistance $h/e^2$ in the absence of magnetic field, where $h$ is the Planck constant and $e$ is the electron…