First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...

Atomic and Electronic Structure of CoFeB/MgO Interface from First Principles

Stability and electronic structure of CdSe nanorods from first principles

An ab initio computational study was performed for wurtzite CdSe nanorods over a range of diameters and cross-sectional topologies as a function of the types of terminating surface facets. Calculations show that hexagonal cross sections containing surface atoms with one dangling bond are highly stable, possessing a large electronic band gap and exhibiting minimal surface reorientation. It is al...