Shunbo Hu

TL;DR: In this article, the authors estimate the ferroelectric polarization corresponding to a complete ordering of dipole moments for the optimized structures of 12 perovskite halides, with A = MA, FA; B = Pb, Sn; X = Cl, Br, I.

TL;DR: The obtained results indicate that [(CH3)2NH2]PbI3 is an electronic insulator and an ionic conductor, where the electronic conductivity is disfavored because of the low dimensionality of the [(CH 3)2 NH2]BnI3 structure.

TL;DR: In this paper, the theoretical ferroelectric polarization of the low-temperature (monoclinic, P21) phase and the hexagonal, P63) phase of hydroxyapatite Ca10(PO4)6(OH)2 is calculated based on the density functional theory (DFT).

TL;DR: In this article, the magnetic and electric orders are further coupled to optical excitations, leading to an Electric tuning of the Magneto-Optical Kerr effect (EMOKE), which can be switched by reversal of both ferroelectric and magnetic polarization only.

TL;DR: The objective of this Viewpoint is to examine the state of the art of atomic-scale simulative and experimental protocols aimed to the design of novel functional nanostructured materials, and to present new perspectives in the relative fields.