AVS 61st International Symposium & Exhibition
    Accelerating Materials Discovery for Global Competitiveness Focus Topic Wednesday Sessions
       Session MG-WeM

Paper MG-WeM4
Substitution and Strain Control of Polarization in Multifunctional Materials

Wednesday, November 12, 2014, 9:00 am, Room 302

Session: Design of New Materials
Presenter: Susan Sinnott, University of Florida
Authors: M. Ashton, University of Florida
A. Chernatynskiy, University of Florida
S.B. Sinnott, University of Florida
Correspondent: Click to Email
Density functional theory (DFT) calculations are used to analyze the combined effects of substitution and strain on spontaneous polarization in multiferroic perovskites, such as BiFeO3. In particular, DFT calculations are used within the Vienna Ab-initio Simulation Package (VASP) to examine the macroscopic spontaneous polarization in BiFeO3 systems with varying percentages of substitution and epitaxial strain. Substitutional elements considered for the A-site (Bi), B-site (Fe), and A/B co-substitution combination include Ba and La (A-site), Co, Cr, and Ni (B-site), and Ca/Mn and La/Ru (A/B site combination). In addition, strain values between +/- 2% are considered for each system. The results provide new insights into the roles of each of these factors on polarization and will be analyzed with data mining techniques to extrapolate design principles for high-Tc perovskites with controllable polarization. This work is supported by the National Science Foundation (DMR-1307840).