科学研究的主要目标之一是创建具有互连特性的最先进的多铁性(MF)材料,比如压电性,磁电,和磁致伸缩,并在正常环境温度条件下保持功能。在这项研究中,我们采用第一原理计算来研究改变元素如何影响结构,电子,磁性,和QFeO3的光学特性(Q=Bi,P,SB).电子能带结构表明BiFeO3是一种半导体化合物;然而,PFeO3和SbFeO3是金属的。所研究的化合物有望用于自旋电子学,因为它们表现出优异的磁性。当我们在BiFeO3中用SB和P代替Bi时,计算出的磁矩降低。当我们在BiFeO3中用Sb和P代替Bi时,从给出的光谱中可以明显看出ε2(ω)值的红移。QFeO3(Q=Bi,P,SB)显示了可见光区入射光子的最大吸收。通过计算光学参数获得的结果表明,这些材料具有很强的用于光伏应用的潜力。
One of the primary objectives of scientific research is to create state-of-the-art multiferroic (MF) materials that exhibit interconnected properties, such as piezoelectricity, magnetoelectricity, and magnetostriction, and remain functional under normal ambient temperature conditions. In this
study, we employed first-principles calculations to investigate how changing pnictogen elements affect the structural, electronic, magnetic, and optical characteristics of QFeO3 (Q = Bi, P, SB). Electronic band structures reveal that BiFeO3 is a semiconductor compound; however, PFeO3 and SbFeO3 are metallic. The studied compounds are promising for spintronics, as they exhibit excellent magnetic properties. The calculated magnetic moments decreased as we replaced Bi with SB and P in BiFeO3. A red shift in the values of ε2(ω) was evident from the presented spectra as we substituted Bi with Sb and P in BiFeO3. QFeO3 (Q = Bi, P, SB) showed the maximum absorption of incident photons in the visible region. The results obtained from calculating the optical parameters suggest that these materials have a strong potential to be used in photovoltaic applications.