Xiuwen Zhang

TL;DR: In this article, an approach based on GGA $+$ $U$ calculations, including the spin-orbit coupling, which involves fitted elemental-phase reference energies (FERE) and which significantly improves the error cancellation resulting in accurate values for the compound enthalpies of formation was presented.

TL;DR: In this paper, it was shown that spin polarization due to spin-orbit coupling requires broken inversion symmetry, rather than global space-group asymmetry, and that a hitherto overlooked form of spin polarization should also exist in centrosymmetric structures.

TL;DR: In this paper, the authors focus on the possibility of converting a normal insulator into a topological one by application of an external electric field that shifts different bands by different energies and induces a specific band inversion.

TL;DR: This work predicts a continuous transition from the normal insulator to a topological insulator and eventually to a metal as a function of F⊥ on few-layer phosphorene, and opens the possibility of converting normal insulators into topological ones via electric field and making a multifunctional "field effect topological transistor" that could manipulate simultaneously both spin and charge carrier.

TL;DR: Of those previously unreported 'missing' materials now predicted to be stable, 15 were grown in this study; X-ray studies agreed with the predicted crystal structure in all 15 cases and could be a route to the systematic discovery of hitherto missing, realizable functional materials.