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Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene
Xia Liang, Zachary A. H. Goodwin, Valerio Vitale +3
Twisted double bilayer graphene has recently emerged as an interesting moiré material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld +19
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different…
Electronic stopping power in a narrow band gap semiconductor from first principles
Rafi Ullah, Fabiano Corsetti, Daniel Sánchez-Portal +1
The direction and impact parameter dependence of electronic stopping power, along with its velocity threshold behavior, is investigated in a prototypical small band gap semiconduct…
Negative-U properties for substitutional Au in Si
Fabiano Corsetti, Arash A. Mostofi
The isolated substitutional gold impurity in bulk silicon is studied in detail using electronic structure calculations based on density-functional theory. The defect system is foun…
A first principles study of As doping at a disordered Si--SiO interface
Fabiano Corsetti, Arash A. Mostofi
Understanding the interaction between dopants and semiconductor-oxide interfaces is an increasingly important concern in the drive to further miniaturize modern transistors. To thi…