Magnetocrystalline anisotropy in ${\mathrm{YCo}}_{5}$ and ${\mathrm{ZrCo}}_{5}$ compounds from first-principles real-space pseudopotentials calculations

Magnetocrystalline anisotropy in ${YCo}_{5}$ and ${ZrCo}_{5}$ compounds from first-principles real-space pseudopotentials calculations

Masahiro Sakurai, Shunqing Wu, Xin Zhao, Manh Cuong Nguyen, Cai-Zhuang Wang, Kai-Ming Ho, and James R. Chelikowsky

Phys. Rev. Materials 2, 084410 – Published 24 August 2018

Abstract

We investigate the magnetocrystalline anisotropy of ${YCo}_{5}$ and ${ZrCo}_{5}$ compounds from first-principles calculations using a real-space formalism of pseudopotentials. We study not only the experimentally observed phases but also other possible crystal structures in order to examine the impact of structural differences on the magnetic properties. Our results indicate that it may be difficult to enhance magnetocrystalline anisotropy constant $K_{1}$ and saturation magnetization $M_{s}$ simultaneously in ${YCo}_{5}$ compounds in a hexagonal crystal family. We find that ${ZrCo}_{5}$ compounds have moderate $K_{1}$ and sufficient $M_{s}$ , which can be much better than those of conventional ferrite magnets. We expect that ${ZrCo}_{5}$ compounds, consisting of affordable elements, are promising rare-earth-free materials that will be useful for permanent magnet applications.

Received 26 June 2018

DOI:https://doi.org/10.1103/PhysRevMaterials.2.084410

Physics Subject Headings (PhySH)

Magnetic anisotropy

Ferromagnets Transition metal alloys

Density functional theory Pseudopotentials

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Masahiro Sakurai^1,*, Shunqing Wu^2,3,†, Xin Zhao³, Manh Cuong Nguyen³, Cai-Zhuang Wang³, Kai-Ming Ho³, and James R. Chelikowsky^1,4,5

¹Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA
²Department of Physics, Xiamen University, Xiamen 361005, China
³Ames Laboratory, U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
⁴Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA
⁵Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA