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High pressure structures of disilane and their superconducting properties
Maximilian Amsler, José A. Flores-Livas, Thomas J. Lenosky +4
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of d…
The crystal structure of cold compressed graphite
Maximilian Amsler, José A. Flores-Livas, Lauri Lehtovaara +10
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material…
Band structures of Cu2nSnS4 and Cu2nSnSe4 from many-body methods
Silvana Botti, David Kammerlander, Miguel A. L. Marque
We calculate the band structures of kesterite and stannite Cu2ZnSnS4 and Cu2ZnSnSe4, using a state-of-the-art self-consistent GW approach. Our accurate quasiparticle states allow t…