Tuning Functionalities in Bi<sub>1-x</sub>M<sub>x</sub>FeO<sub>3</sub>(M=La,Sr) bulk systems and BiFeO<sub>3</sub>/La<sub>1-x</sub>Sr<sub>x</sub>MnO<sub>3 </sub>Heterostructure: A First-Principles Based Study

ORAL

Abstract

In past decades, design of novel multi-functional materials and heterostructures has gained much interest in the scientific community for their applications in developing interface-based magnetoelectric and information-storage devices. However, the science behind atomistic mechanisms of magnetoelectric coupling, and charge-controlled electronic phenomena are yet to be determined. With an aim to solidify the theoretical understanding of these multiferroic properties, we have studied electronic and magnetic properties of bulk systems such as
Bi1-xMxFeO3(M=La,Sr) and BiFeO3/La1-xSrxMnO3 using density functional theory. In bulk systems, the functional properties are driven by presence of lone pairs and d electrons whereas charge-controlled electronic phenomena is responsible for functionalities in hetereostructures which is observed here using first-principles simulations.

*This work was supported by U.S. DOE Basic Energy Sciences Program (J.-X.Z.) and the LANL LDRD Program (A.G. & H.C.).

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Presenters

  • Ayana Ghosh

    • Materials Science & Engineering, Univ of Connecticut - Storrs
    • Materials Science and Engineering, University of Connecticut

Authors

  • Ayana Ghosh

    • Materials Science & Engineering, Univ of Connecticut - Storrs
    • Materials Science and Engineering, University of Connecticut

  • Hongchul Choi

    • Theoretical Division, Los Alamos National Laboratory
    • Los Alamos Natl Lab

  • Dennis Trujillo

    • Materials Science & Engineering, Univ of Connecticut - Storrs
    • Materials Science and Engineering, Univ of Connecticut - Storrs

  • Serge Nakhmanson

    • Materials Science & Engineering, Univ of Connecticut - Storrs
    • Materials Science and Engineering, University of Connecticut

  • Pamir Alpay

    • Institute of Material Science and Department of Material Science and Engineering, University of Connecticut
    • Materials Science & Engineering, Univ of Connecticut - Storrs
    • Materials Science and Engineering, Univ of Connecticut - Storrs

  • Jian-Xin Zhu

    • Center for Integrated Nanotechnologies, Los Alamos National Laboratory
    • Los Alamos National Laboratory
    • Los Alamos National Laboratory, Theoretical Division
    • Theoretical Division, Los Alamos National Laboratory
    • Los Alamos Natl Lab