… the structural and electronic properties of BSb, first-principles … a few studies of the structural
and electronic structure of BN, … are no published reports of theoretical studies of BSb. The …

… The structural and electronic properties of semiconductor ZnSe are investigated by
performing first principles calculations using density functional theory (DFT). The exchange …

… experiment. To investigate the role of the Cu 3d electrons in determining the structural and
electronic properties of … structures calculatedfor the Cu clusters with the corresponding alkali-…

… Since the early 1950s, avariety of independent theoretical studies have established the
main features of the band structure and the shape of the Fermi surface. The great interest in …

… Very little is known about its electronic structure and bonding. We have recently applied the
first-principles OLCAO method to study the band structure and the optical properties of single-…

… We present ab initio calculations on the structural and electronic properties of the narrow-…
Particular emphasis is put on the correct description of their exceptional electronic properties …

… properties of single-walled BN nanotubes (BNNTs). In this paper, our aim is to study the
electronic properties and structural … BNNTs based on density functional theory with SIESTA code. …

… A theoretical study of structural and electronic properties of the four phases of BN (zincblende,
wurtzite, hexagonal and rhombohedral) is presented. The calculations are done by full …

… properties of C14-type Al 2 Zr and Al 2 Hf and provide … theoretical data, the first-principles
method has been performed to investigate the structural, mechanical and electronic properties …

… We present firstprinciples density functional10,11 calculations on the β-Ta2O5 structure
without oxygen vacancies within the local density approximation (LDA) and generalized gradient …