4 papers · 1 filter
Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Yann Pouillon, Bill Clintone Oyomo, James Sifuna +6
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type…
Polar Express: Rapid Functionalization of Single-Walled Carbon Nanotubes in High Dipole Moment Media
Dominik Just, Ryszard Siedlecki, Maciej Krzywiecki +5
Fluorescent semiconducting single-walled carbon nanotubes (SWCNTs) hold considerable promise for photonics. Furthermore, the optical characteristics of the material can be signific…
Emergence of Transverse Dielectric Response in Ferroelectric Dielectric Heterostructures
Fernando Gómez-Ortiz, Ramamoorthy Ramesh, Javier Junquera
We report the emergence of a transverse dielectric response in PbTiO/SrTiO superlattices hosting polar vortex structures. Using second-principles simulations, we find t…
Strain dependence of the Bloch domain component in 180 domains in bulk PbTiO from first-principles
Stephen Chege, Louis Bastogne, Fernando Gómez-Ortiz +4
We investigate the emergence of Bloch-type polarization components in 180 ferroelectric domain walls in bulk PbTiO under varying mechanical boundary conditions, using…