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http://dx.doi.org/10.1016/j.cap.2018.08.018

First-principles studies on mechanical, electronic, magnetic and optical properties of new multiferroic members BiLaFe2O6 and Bi2FeMnO6: Originated from BiFeO3  

Tuersun, Yisimayili (School of Physics and Technology, Xinjiang University)
Rouzhahong, Yilimiranmu (School of Physics and Technology, Xinjiang University)
Maimaiti, Maihemuti (School of Physics and Technology, Xinjiang University)
Salamu, Abidiguli (School of Physics and Technology, Xinjiang University)
Xiaerding, Fuerkaiti (School of Physics and Technology, Xinjiang University)
Mamat, Mamatrishat (School of Physics and Technology, Xinjiang University)
Jing, Qun (School of Physics and Technology, Xinjiang University)
Publication Information
Current Applied Physics / v.18, no.12, 2018 , pp. 1473-1479 More about this Journal
Abstract
Recently multiferroic materials have attract great interest for the applications on memorial, spintronic and magneto-electric sensor devices for their spontaneous magneto-electric coupling properties. Research and development of the various kinds of multiferroics are indispensable factor for a new generation multifunctional materials. In this research, mechanical, electronic, magnetic and nonlinear optical properties of La modified $BiLaFe_2O_6$ (BLFO) and Mn modified $Bi_2FeMnO_6$ (BFMO) were studied as new members of multiferroic $BiFeO_3$ (BFO) series by first-principles calculations, and compared with the pure BFO to discover the optimized properties. Our results show that BLFO and BFMO have good mechanical stability as revealed by elastic constants that satisfy the stability criteria. All these compounds exhibit anisotropic and ductile nature. The enhanced properties by La and Mn substitution, such as increased hardness, improved magnetism, decreased band gap and comparable second harmonic generation responses reveal that the new multiferroic members of BLFO and BFMO would get wider application than their BFO counterpart. Our study is expected to providing an appropriate mechanical reference data as guidance for engineering of high efficiency multifunctional devices with the BFO series.
Keywords
Elastic constant; Band gap; Spin density; Second harmonic generation response;
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