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Modeling, simulation and synthesis of multiferroic magnetoelectric CoFe2O4/BaTiO3 composite nanoparticles
Solid State Communications ( IF 2.1 ) Pub Date : 2021-03-27 , DOI: 10.1016/j.ssc.2021.114288
Elham Gharibshahi , Brandon D. Young , Amar S. Bhalla , Ruyan Guo

Optical properties of cobalt ferrite (CoFe2O4)/barium titanate (BaTiO3) nanoparticles are modeled and simulated utilizing density functional theory (DFT) and finite element analysis (FEA) intended for various particle sizes. The simulated absorption maxima of electronic excitations is red-shifted from 259.51 nm to 315.27 nm employing quantum mechanical approach and from 260 nm to 280 nm using finite element analysis, corresponding to enlarging particle sizes from 8 nm to 50 nm. The measured absorption maxima corresponded well to the simulated results and red-shifted to longer wavelengths from 302.02 nm to 321.28 nm accompanied by an increment in particle sizes from 30 nm to 50 nm. The FEA simulated, DFT simulated and experimentally extracted optical band gap energies were as well obtained and compared. Additionally, the ferromagnetic behavior of the CoFe2O4/BaTiO3 nanoparticles was investigated.



中文翻译:

多铁磁电CoFe 2 O 4 / BaTiO 3复合纳米粒子的建模,模拟与合成

铁氧体钴(CoFe 2 O 4)/钛酸钡(BaTiO 3使用密度泛函理论(DFT)和旨在用于各种粒径的有限元分析(FEA)对纳米粒子进行建模和仿真。使用量子力学方法将电子激发的模拟吸收最大值从259.51 nm迁移到315.27 nm,并使用有限元分析将其从260 nm迁移到280 nm,这对应于将粒径从8 nm扩大到50 nm。测得的吸收最大值与模拟结果非常吻合,并且红移至从302.02 nm到321.28 nm的更长波长,并伴随着粒径从30 nm到50 nm的增加。还获得并比较了FEA模拟,DFT模拟和实验提取的光学带隙能量。此外,CoFe 2 O 4的铁磁行为研究了/ BaTiO 3纳米颗粒。

更新日期:2021-05-03
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