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Engineering polar discontinuities in honeycomb lattices
Marco Gibertini, Giovanni Pizzi, Nicola Marzari
Unprecedented and fascinating phenomena have been recently observed at oxide interfaces between centrosymmetric cubic materials, such as LaAlO and SrTiO, where a polar disc…
First-principles investigation of organic photovoltaic materials C, C, [C]PCBM, and bis-[C]PCBM using a many-body -Lanczos approach
Xiaofeng Qian, Paolo Umari, Nicola Marzari
We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C, C, [6,6]-phenyl-C-butyr…
Electrostatics of solvated systems in periodic boundary conditions
Oliviero Andreussi, Nicola Marzari
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history an…
Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
Marco Gibertini, Francesco M. D. Pellegrino, Nicola Marzari +1
We present an ab-initio study of the spin-resolved optical conductivity of two-dimensional (2D) group-VIB transition-metal dichalcogenides (TMDs). We carry out fully-relativistic d…
Photoemission Spectroscopy and Orbital Imaging from Koopmans-Compliant Functionals
Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti +2
The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires comp…
Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation
Thibault Sohier, Matteo Calandra, Cheol-Hwan Park +3
Electron-phonon coupling in graphene is extensively modeled and simulated from first principles. We find that using an accurate model for the polarizations of the acoustic phonon m…