Effect of Strain on the Elastic, Electronic, and Magnetic Properties of Fluoro-Pervskite RbMnF3 and RbFeF3
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The elastic constants, electronic structure, and magnetic properties of rubidium-based fluoro-pervskite ferromagnetic semiconductor RbMnF3 and ferromagnetic half-metal RbFeF3 under strain were studied by first-principle methods. The calculation of elastic constants and mechanical parameters shows that both RbMnF3 and RbFeF3 have very stable mechanical properties in the strain range studied. In the strain range of − 6.0 to 10.0%, the ferromagnetic semiconductor characteristics of RbMnF3 can be maintained, and the semiconductor band gap can be increased from 1.49 eV at equilibrium to a maximum value of 1.80 eV under strain. The half-metallicity of RbFeF3 can also be preserved in the strain range of − 8.0 to 10.0%, and the half-metallic gap can reach up to 1.19 eV in this strain range. When RbMnF3 and RbFeF3 are ferromagnetic semiconductor and ferromagnetic half-metal, respectively, their molecular magnetic moments are integer values, and transition metal atoms are the most important contributors to total magnetic moment. Strong correlation correction does not change the physical properties of RbMnF3 and RbFeF3 in equilibrium state.
KeywordsPerovskite Strain Elastic constant Half-metal
This work is supported by the National Natural Science Foundation of China (Grant Nos. 11674133 and 51872227), the Doctoral Scientific Research Foundation of Hubei University of Automotive Technology (Grant Nos. BK201804 and BK201807), the Natural Science Foundation of Hubei Province (Grant No. 2017CFB740), the Scientific Research Items Foundation of Hubei Educational Committee (Grant No. Q20111801), and Innovation Training Program for College Students of Hubei University of Automotive Technology (Grant No. DC2018100).
- 26.Wang, X.L.: Natl. Sci. Rev. 4, 252 (2017)Google Scholar