Related papers: Computational design of optimal heterostructures f…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
We report the first fully self-consistent calculations of the nonlinear optical properties of superlattices. The materials investigated are mono-layer superlattices with GaP grown on the the top of InP, AlP and GaAs (110) substrates. We use…
Based on first-principles calculations, the materials properties (structural, electronic, vibrational, and optical properties) of out-of-plane heterostructures formed from the transiti on metal dichalcogenides, specifically MoS$_2$-WSe$_2$…
The compression of SH$_2$ and its subsequent decomposition to SH$_3$, presumably in a cubic Im$\overline{3}$m structure, has lead to the discovery of conventional superconductivity with the highest measured and confirmed $T_c$ to date, 203…
The ultra-wide bandgap, high breakdown electric field, and large-area affordable substrates make \b{eta}-Ga2O3 promising for applications of next-generation power electronics while its thermal conductivity is at least one order of magnitude…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Aluminum hydride (alane) AlH_3 is an important material in hydrogen storage applications. It is known that AlH_3 exists in multiply forms of polymorphs, where $\alpha$-AlH_3 is found to be the most stable with a hexagonal structure. Recent…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
The tailored optical properties of $(In_xGa_{1-x})_2O_3$ microcrystalline films were studied as a function of composition x via transmission, Urbach energy analysis, and spatial photoluminescence (PL) mapping of the self-trapped hole (STH)…
This work reports an investigation of electron transport in monoclinic \beta-Ga2O3 based on a combination of density functional perturbation theory based lattice dynamical computations, coupling calculation of lattice modes with collective…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
Structural and electronic properties of hypothetical zinc blende Tl(x)Ga(1-x)N alloys have been investigated from first principles. The structural relaxation, preformed within the LDA approach, leads to a linear dependence of the lattice…
Short-range lattice superstructures have been studied with high-energy x-ray diffuse scattering in underdoped, optimally doped, and overdoped $\rm (Y,Ca)Ba_2 Cu_3 O_{6+x}$. A new four-unit-cell superstructure was observed in compounds with…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
$\mathrm{\beta}$-Gallium oxide ($\mathrm{\beta\mbox{-}Ga_{2}O_{3}}$) is an emerging widebandgap semiconductor for potential application in power and RF electronics applications. Initial theoretical calculation on a 2-dimensional electron…
$\beta$-Gallium Oxide (Ga$_{2}$O$_{3}$) is an extensively investigated ultrawide-bandgap semiconductor for potential applications in power electronics and RF switching. The room temperature bulk electron mobility ($\sim$200…
We construct quasi one-dimensional topological and non-topological three-band lattices with tunable band gap and winding number of the flat band. Using mean field (MF) and exact density matrix renormalization group (DMRG) calculations, we…
In kagome metals, flat electronic bands induced by frustrated hopping are a platform for strong electron correlations. In particular, a selective coupling of flat band states to certain kagome phonon modes is proposed as a universal origin…