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DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
Two-dimensional layered and atomically thin elemental superconductors may be key ingredients in next-generation quantum technologies, if they can be stabilized and integrated into heterostructured devices under ambient conditions. However,…
Materials with kagome lattice have attracted significant research attention due to their nontrivial features in energy bands. In this work, we theoretically investigate the evolution of electronic band structures of kagome lattice in…
The presence or absence of topologically-produced edge states of a crystal are robust to disorder; their stability in the presence of decay is less clear. For topologically nontrivial bosonic systems with finite particle lifetimes, such as…
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C$_4$X$_2$ (X = B or N) nanosheets in both AA$'$A$''$ and ABC stacking configurations, by first-principles…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material…
The monolayer WSe2 is interesting and important for future application in nanoelectronics, spintronics and valleytronics devices, because it has the largest spin splitting and longest valley coherence time among all the known monolayer…
Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal…
We present heterodyne detected transient grating (HD-TG) measurements on 1D surface corrugated Phononic Crystal (PC) with characteristic band edge wave vector of $\pi/5$ $\mu$m$^{-1}$. This experimental investigation enables both the direct…
The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional confinement of the electrons along the tube axis leads to the…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…
CuTe is a two-dimensional (2D) layered material, yet forming a quasi-one-dimensional (quasi-1D) charge-density-wave (CDW) along the a-axis in the ab-plane at high transition temperature $T_{CDW}=335$ K. However, the anisotropic properties…
We report pure carbon-based superlattices that exhibit direct band gaps and excellent optical absorption and emission properties at the threshold energy. The structures are nearly identical to that of cubic diamond except that defective…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…