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Study of structural, electronic, elastic and magnetic properties of Al0.75X0.25P (X=Cr, Mn, Fe) using Density Functional Theory
Solid State Communications ( IF 2.1 ) Pub Date : 2020-12-28 , DOI: 10.1016/j.ssc.2020.114172
Kirandish Kaur , Suresh Sharma

We have investigated the structural, electronic, elastic and magnetic properties of Al0.75X0.25P (X = Cr, Mn, Fe) Diluted Magnetic Semiconductors (DMS) in Zinc Blende phase (B3) using Density Functional Theory (DFT) as implemented in Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) code. The study of spin polarized electronic band structures and magnetic properties represent the induction of half metallic (HM) ferromagnetism with 100% spin polarisation in Al0.75Cr0.25P, Al0.75Mn0.25P and semiconductor (SC) behaviour of Al0.75Fe0.25P. Calculated positive values of phonon dispersion frequencies confirm the structural stability of compounds. The analysis of elastic properties of all materials predicts anisotropic and ductile nature.



中文翻译:

利用密度泛函理论研究Al 0.75 X 0.25 P(X = Cr,Mn,Fe)的结构,电子,弹性和磁性

我们采用密度泛函理论(DFT)研究了0.75 X 0.25 P(X = Cr,Mn,Fe)稀磁半导体(DMS)在锌混合相(B3)中的结构,电子,弹性和磁性,西班牙千原子电子仿真倡议组织(SIESTA)代码。自旋极化电子能带结构和磁性的研究代表了在Al 0.75 Cr 0.25 P,Al 0.75 Mn 0.25 P中具有100%自旋极化的半金属(HM)铁磁性的感应以及Al 0.75 Fe 0.25的半导体(SC)行为P.声子分散频率的正值证实了化合物的结构稳定性。所有材料的弹性特性分析都可以预测各向异性和延性。

更新日期:2020-12-29
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