Session J28: Focus Session: Frontiers in Computational Thermodynamics of Materials

11:15 AM–2:15 PM, Tuesday, February 28, 2012
Room: 258C

Sponsoring Units: FIAP DCOMP
Chair: Stefano Curtarolo, Duke University

Abstract ID: BAPS.2012.MAR.J28.3

Abstract: J28.00003 : High-throughput discovering half-metals from materials magnetic properties database

12:03 PM–12:15 PM

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Authors:

  Junkai Xue
    (Department of Mechanical Engineering and Materials Science, Duke University)

  Shidong Wang
    (Department of Mechanical Engineering and Materials Science, Duke University)

  Kesong Yang
    (Department of Mechanical Engineering and Materials Science, Duke University)

  Chaitanya Das Pemmaraju
    (School of Physics and CRANN, Trinity College, Dublin-2, Ireland)

  Stefano Sanvitos
    (School of Physics and CRANN, Trinity College, Dublin-2, Ireland)

  Stefano Curtarolo
    (Department of Mechanical Engineering and Materials Science, Duke University)

Half-metal materials have been found by investigating their magnetism data, such as band gap and spin polarization around the Fermi level. An efficient algorithm has been implemented to create a database to aid discovering materials magnetism properties. With this tool, a series of new half-metals has been obtained. We present this magnetism data as well as how the online database is used.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2012.MAR.J28.3