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Conducting boron sheets formed by the reconstruction of the α-boron (111) surface
Maximilian Amsler, Silvana Botti, Miguel A. L. Marques +1
Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the α-boron (111) s…
First-principles predicted low-energy structures of NaSc(BH4)4
Tran Doan Huan, Maximilian Amsler, Silvana Botti +2
According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH) crystallizes in the crystallographic space group where…
Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism
Silvana Botti, Miguel A. L. Marques
The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the…