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Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study

Published online by Cambridge University Press:  17 June 2013

Juan Wang*
Affiliation:
Institute of Industrial Science, The University of Tokyo, Tokyo 153-8505, Japan; andDepartment of Mechanical Engineering, The University of Tokyo, Tokyo 113-8656, Japan
Jan-Michael Albina
Affiliation:
Institute of Industrial Science, The University of Tokyo, Tokyo 153-8505, Japan
Tomio Iwasaki
Affiliation:
Advanced Simulation Department, Hitachi Research Laboratory, Hitachi, Ltd., Hitachinaka, Ibaraki 312-0034, Japan
Hiroshi Moriya
Affiliation:
Advanced Simulation Department, Hitachi Research Laboratory, Hitachi, Ltd., Hitachinaka, Ibaraki 312-0034, Japan
Yoshitaka Umeno
Affiliation:
Institute of Industrial Science, The University of Tokyo, Tokyo 153-8505, Japan
*
a)Address all correspondence to this author. e-mail: ouken@ulab.iis.u-tokyo.ac.jp

Abstract

The magnetic anisotropy energy (MAE) of the bulk hcp Co under mechanical deformation is calculated by ab initio density functional theory (DFT) calculations based on the projector augmented wave method. We present a thorough investigation with respect to the choice of exchange-correlation functionals. The generalized gradient approximation (GGA) succeeds in predicting the easy axis of magnetization but underestimates the MAE in comparison to the experimental value, whereas the local density approximation gives a wrong magnetic easy axis. The DFT+U method offers an alternative to increase the MAE value. Unfortunately, as the MAE reaches the experimental value, strong distortions of the lattice parameters are observed. Our results with GGA suggest that a simultaneous reduction of the c/a ratio and increase of the lateral lattice parameter a will strongly enhance the MAE of the material, as observed experimentally. We also found that the MAE in hcp Co is reduced by shear strain.

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Articles
Copyright
Copyright © Materials Research Society 2013 
Figure 0

FIG. 1. Comparison of MAE = ($E_{10\bar 10} - E_{0001}$)/atom for different exchange-correlation functions and k-point meshes. Green triangles, blue solid circles, and red solid squares refer to k-point meshes of 16 × 16 × 10, 20 × 20 × 14, and 22 × 22 × 16, respectively; 2560, 5600, and 7744 correspond to the number of irreducible k-points. Calculation of the MAE with the experimental lattice parameter and 5600 irreducible k-points is represented by black squares. Dashed lines are only a guide to the eye.

Figure 1

TABLE I. Lattice parameters for hcp Co with different exchange correlation functions compared with the experimental results by Ono (1988).18

Figure 2

FIG. 2. The MAE of hcp Co versus (U − J) within (a) GGA-PW91 and (b) LDA; the corresponding lattice parameters a and c/a versus (U − J) within (c) GGA-PW91 and (d) LDA.

Figure 3

FIG. 3. (Top panels) Calculated MAE versus a and c/a for the (a) PW91 and (b) PBE-pv functionals; (Middle panels) the MMs versus a and c/a for the (c) PW91 and (d) PBE-pv functionals; (Bottom panels) the energy landscape of a and c/a for the (e) PW91 and (f) PBE-pv functionals. A dotted line indicates zero stress σz.

Figure 4

FIG. 4. (a) Shear strain γxy in the hexagonal structure; magnetic anisotropy energy as a function of γxy with (b) GGA-PW91 and 2560 k-points, and (c) GGA-PBE-pv and 5600 k-points; stresses as a function of γxy with (d) GGA-PW91 and 2560 k-points, and (e) GGA-PBE-pv and 5600 k-points.

Figure 5

FIG. 5. (a) Shear strain γzx in the hexagonal structure; magnetic anisotropy energy as a function of γzx with (b) GGA-PW91 and 2560 k-points, and (c) GGA-PBE-pv and 5600 k-points; stresses as a function of γzx with (d) GGA-PW91 and 2560 k-points, and (e) GGA-PBE-pv and 5600 k-points.