The role of crystal structure on magnetocrystalline anisotropy in non-cubic YCo<sub>5</sub> and ZrCo<sub>5</sub> compounds

POSTER

Abstract

We perform first-principles calculations based on plane-wave and real-space implementations of pseudopotential density-functional theory to investigate the magnetic properties of seven non-cubic YCo5 and ZrCo5 compounds including experimentally observed and theoretically predicted structures. By examining the impact of crystal structure on the total magnetic moment and magnetocrystalline anisotropy constant, we find that both cannot be simultaneously enhanced in YCo5 compounds. By substituting a rare-earth (RE) element of Y with Zr, a relatively abundant element, we can achieve a large magnetic anisotropy with a moderate total magnetic moment in a RE-free Co-rich compound.

*This work is supported by the National Science Foundation (NSF), DMREF-1729202. HPC resources were provided by the Texas Advanced Computing Center (TACC) through XSEDE allocation MCA08X029.

Presenters

  • Masahiro Sakurai

    • The University of Texas at Austin

Authors

  • Masahiro Sakurai

    • The University of Texas at Austin

  • James Chelikowsky

    • Univ of Texas, Austin
    • The University of Texas at Austin
    • University of Texas, Austin
    • University of Texas at Austin
    • University of Texas

  • Shunqing Wu

    • Xiamen University

  • Xin Zhao

    • Ames Lab
    • Ames Laboratory
    • Iowa State University

  • Manh Cuong Nguyen

    • Iowa state university/Ames Laboratory
    • Iowa State University
    • Ames Laboratory and Iowa State University

  • Cai-Zhuang Wang

    • Ames Laboratory
    • Ames Lab
    • Iowa State University
    • Ames Laboratory and Iowa State University

  • Kai-Ming Ho

    • Iowa state university/Ames Laboratory
    • Ames Laboratory
    • Ames Lab
    • Iowa State University
    • Ames Laboratory and Iowa State University