SIESTA was developed as an approach to compute the electronic properties and perform
atomistic simulations of complex materials from first principles. Very large systems, with an …

The quasiparticle band structure and optical properties of single-walled zigzag and armchair
SiC nanotubes (SiC-NTs) as well as a single SiC sheet are investigated by ab initio many …

The band structure and optical dielectric function ϵ of single-walled zigzag [(3, 0),(4, 0),(5,
0),(6, 0),(8, 0),(9, 0),(12, 0),(16, 0),(20, 0),(24, 0)], armchair [(3, 3),(4, 4),(5, 5),(8, 8),(12 …

Silicon carbide nanotubes have a great potential for application in chemical sensors in
harsh environment or in biological sensors. It is of interest to explore the electronic …

The second-order nonlinear optical susceptibility [χ abc (2)] and linear electro-optical
coefficient (rabc) of a large number of single-walled zigzag, armchair, and chiral silicon …

The n-type dopants phosphorus and nitrogen, and their complexes with intrinsic point
defects are investigated in 4 H-SiC by first-principles theory. The solubility and electrical …

Using positive muons as local probes implanted at low energy enables gathering
information about the material of interest with nanometer-depth resolution (low-energy muon …

Motivated by recent experimental findings on the hyperfine signal of nitrogen donor (NC) in
4 H and 6 H SiC, we calculate the hyperfine tensors within the framework of density …

In doped Si nanowires (SiNWs) boron (B) atoms segregate to the surface oxide layers
during thermal oxidation, while phosphorus (P) atoms preferentially pile up in Si crystalline …

We have performed a theoretical ab initio study of the B and N impurities in hydrogen-
passivated SiC nanowires (NWs). The calculations were performed within the density …