187 citations · 3.1k across the 76 of their papers we have counts for
7 papers · 1 filter
Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First Principles
Wissam A. Saidi, Samuel Poncé, Bartomeu Monserrat
Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion…
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO polymorphs
John Trail, Bartomeu Monserrat, Pablo López Ríos +2
The relative energies of the low-pressure rutile, anatase, and brookite polymorphs and the high-pressure columbite polymorph of TiO have been calculated as a function of temper…
Hexagonal structure of phase III of solid hydrogen
Bartomeu Monserrat, Richard J. Needs, Eugene Gregoryanz +1
A hexagonal structure of solid molecular hydrogen with symmetry is calculated to be more stable below about 200 GPa than the monoclinic structure identified previou…
Temperature effects in the band structure of topological insulators
Bartomeu Monserrat, David Vanderbilt
We study the effects of temperature on the band structure of the BiSe family of topological insulators using first-principles methods. Increasing temperature drives these m…
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice
Edgar A. Engel, Bartomeu Monserrat, Richard J. Needs
Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-order…
Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines
Bartomeu Monserrat
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies…
Quasiparticle and excitonic gaps of one-dimensional carbon chains
E. Mostaani, B. Monserrat, N. D. Drummond +1
We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and polyyne. The electronic gaps are found to be…