Related papers: Structural, elastic, optical properties and quasip…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the structure and excited state properties of molecular crystals…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
Optical and transport properties of materials depend heavily upon features of electronic band structures in proximity to energy extrema in the Brillouin zone (BZ). Such features are generally described in terms of multi-dimensional…
Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…
The elastic, electronic and optical properties of MNNi3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized…
Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…
In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
Complex band structure generalizes conventional band structure by also considering wavevectors with complex components. In this way, complex band structure describes both the bulk-propagating states from conventional band structure and the…
The effects of the spin and lattice degrees of freedom on the electronic structure of M1 vanadium dioxide are explored using a quasiparticle description. Contraction of the inter-vanadium spacing of the Peierls pairings stabilizes bonding…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…
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…
Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…
A perpendicular electric field breaks the layer symmetry of Bernal-stacked bilayer graphene, resulting in the opening of a band gap and a modification of the effective mass of the charge carriers. Using scanning tunneling microscopy and…
The idea of combining different two-dimensional (2D) crystals in van der Waals heterostructures (vdWHs) has led to a new paradigm for band structure engineering with atomic precision. Due to the weak interlayer couplings, the band…
Atomic structure and electronic band structure are fundamental properties for understanding the mechanism of superconductivity. Motivated by the discovery of pressure-induced high-temperature superconductivity at 80 K in the bilayer…