Supplementary Materials on
Understanding strong magnetostriction in Fe100-xGax alloys
Hui Wang1,2,3, Y. N. Zhang2, R. Q. Wu2*, L. Z. Sun3, D. S. Xu4, and Z. D. Zhang1
1
Shenyang National Laboratory of Materials Science, Institute of Metal Research and International
Centre of Materials Physics, Chinese Academy of Sciences, Shenyang, 110016, CHINA
2
Department of Physics and Astronomy, University of California, Irvine, CA 92697-4575, USA
3
Department of Civil and Environmental Engineering, University of California, Irvine, CA 92697-2175,
USA
4
Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016, CHINA
To support discussions in the text, we provide the following supplementary materials:
Table S1
This table shows the total energies and physical properties of ten configurations that we used for the
determination of ensemble averages of c, -b1 and 001 of Fe81.25Ga18.75.
Figure S1
This figure display the dxz,yz features of the nonbonding states near the Fermi level of Fe81.25Ga18.75.
Figure S2
This figure shows the magnetoelastic properties of a configuration Fe79.7Ga18.7Cu1.6 with two Cu atoms
together. The total energy of this configuration is 0.673 eV lower than that discussed in the text.
Figure S3
This figure shows the magnetoelastic properties of a configuration Fe79.7Ga18.7Cu1.6 with two Cu at Fe1,Ga
sites. The total energy of this configuration is 0.898 eV lower than that discussed in the text.
Correspondence should be addressed to R. Q. Wu. (email: wur@uci.edu)
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Table S1: The calculated relative total energies En (ΔETotal) and physics quantities Qn (c, -b1 and 001) for 10
different configurations of Fe81.25Ga18.75. Properties of configuration 5 to 10 were not calculated due to their
negligible Boltzmann factors.
Configuration
ETotal (in eV)
c (in GPa)
-b1 (in MJ/m3)
001 (in 10-6)
1
0
6.6
+7.1
+390
2
0.20
9.9
+5.6
+190
3
0.21
9.5
+6.4
+225
4
0.22
8.6
+6.5
+253
5
0.48
-
-
-
6
0.51
-
-
-
7
0.88
-
-
-
8
1.22
-
-
-
8
1.70
-
-
-
10
2.02
-
-
-
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Figure S1: (a) Three dimensional isosurfaces (yellow) of charge density from states between ± 0.2 eV for
Fe81.25Ga18.75 in the minority spin channel. Brown and green balls in the structure represent Fe and Ga atoms,
respectively. (b) The two-dimensional contours of the energy-sliced charge density in (a) in the blue [ 1 10 ] plane.
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Figure S2: (a) Atomic configuration of Fe79.7Ga18.7Cu1.6 with two Cu atoms together. Brown, green and blue balls
represent Fe, Ga, Cu atoms, respectively. (b), (c) and (d) are the calculated strain-dependent ETotal and EMCA of
this structure responding to tetragonal deformations along the [001], [100] and [010] directions, respectively.
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Figure S3: The same as in Figure S2 but with two Cu atoms at the Fe1,Ga sites.
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