Novel functionalities in chemically-modified quasi-2D clay minerals.*

Clays are among the most common, cheap, non-toxic and abundant materials found in nature with an inherent \textit{quasi-2D} crystal structure that can be chemically modified to obtain novel functionalities. In this work, we used our High-Throughput infrastructure, (AFLOW$\pi$ + PAOFLOW) , to compute the electronic structure and related properties for minerals in the clay family: lizardite (Mg₃(Si₂O₅)(OH)₄), talc (Mg₃(Si₂O₅)₂(OH)₂, kaolinite (Al₂(Si₂O₅)(OH)₄) and pyrophyllite (Al₂(Si₂O₅)₂(OH)_2. We studied the effect of chemical substitutions on the mechanical, optical, electronic and magnetic properties in these four prototypes. We found that Ni-substituted kaolinite (Ni₃(Si₂O₅)(OH)₄ is structurally stable and is a promising candidate for spintronic applications.