137 citations · 270 across the 4 of their papers we have counts for
4 papers
Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple
Bartomeu Monserrat, Richard J. Needs, Chris J. Pickard
We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use…
Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study
Bartomeu Monserrat, R. J. Needs
Renormalization of the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon and cubic silicon carbide is studied from first princi…
Dissociation of high-pressure solid molecular hydrogen: Quantum Monte Carlo and anharmonic vibrational study
Sam Azadi, Bartomeu Monserrat, W. M. C. Foulkes +1
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static la…
Kinetic Monte Carlo model of epitaxial graphene growth
B. Monserrat
In this thesis we present a kinetic Monte Carlo model for the description of epitaxial graphene growth. Experimental results suggest a growth mechanism by which clusters of 5 carbo…