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

ORAL

Abstract

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.

*We acknowledges collaboration within the AFLOW Consortium (www.aflow.org) under the sponsorship of DOD-ONR (Grants N000141310635 and N000141512266).

–

Presenters

  • Priya Gopal

    • Department of Physics, University of North Texas, Denton, TX

Authors

  • Priya Gopal

    • Department of Physics, University of North Texas, Denton, TX

  • Marta Gusmao

    • Department of Physics, University of North Texas, Denton, TX

  • Ilaria Siloi

    • Department of Physics, University of North Texas, Denton, TX

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC
    • Center for Materials Genomics, Duke University
    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

  • Marco Fornari

    • Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI
    • Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA
    • Department of Physics and Science of Advanced Materials Program, Central Michigan University

  • Marco Buongiorno Nardelli

    • Department of Physics and Department of Chemistry, University of North Texas
    • Department of Physics, University of North Texas, Denton, TX
    • Department of Physics, University of North Texas
    • Physics, University of North Texas, Denton, TX, USA
    • University of North Texas
    • Univ. North Texas