CMPG group at Virtue MRS Spring/Fall meeting

Many of CMPG group members attended 2020 fall MRS (virtue) meeting and presented our recent progress on computational methodology developments and as well as our most recent progress in understanding the materials class of halide perovskites. Shuxia gave talk on the...
Phase stability of perovskites

Phase stability of perovskites

Junke’s second first-author manuscript entitled “Atomistic and Electronic Origin of Phase Instability of Metal Halide Perovskites” is published on ACS Applied Energy Materials. By using DFT calculations, Junke provides insights for the...
The water and the perovskite

The water and the perovskite

Qihua Li studied the adsorption of water on several metal halide perovskites AMX­3 using extensive geometries, energies and chemical bonding analysis within the DFT framework. In this work, Qihua focused on the impact of the compositional change in the adsorption...