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引用本文格式: Zhang Qi,Zhang Min,Hao Jiu-Yuan,Li Rui,Zu Ning-Ning. First-Principles Study on Electronic Structure and Optical Properties of Double Perovskites Sr2CrBO6 (B = Os,Re,W) [J]. J. At. Mol. Phys., 2022, 39: 046008 (in Chinese) [张琪,张敏,郝久源,李瑞,祖宁宁. 双层钙钛矿氧化物Sr2CrBO6 (B = Os,Re,W)电子结构和光学性质的第一性原理研究 [J]. 原子与分子物理学报, 2022, 39: 046008]
 
双层钙钛矿氧化物Sr2CrBO6 (B = Os,Re,W)电子结构和光学性质的第一性原理研究
First-Principles Study on Electronic Structure and Optical Properties of Double Perovskites Sr2CrBO6 (B = Os,Re,W)
摘要点击 71  全文点击 7  投稿时间:2021-04-20  修订日期:2021-05-10
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DOI编号   
中文关键词   光学性质  电子结构  第一性原理  双钙钛矿  介电函数
英文关键词   optical property  electronic structure  first-principles  double perovskite  dielectric function
基金项目   
作者单位E-mail
张琪 齐齐哈尔大学 1755215671@qq.com 
张敏 齐齐哈尔大学  
郝久源 齐齐哈尔大学  
李瑞 齐齐哈尔大学  
祖宁宁 齐齐哈尔大学 nn.zu@163.com 
中文摘要
    Sr2CrBO6 (B = Os,Re,W)被证实是具有最高磁转变温度的双钙钛矿氧化物。论文采用基于密度泛函理论的第一性原理方法,计算了Sr2CrBO6的电子结构和光学性质,并通过计算结果分析了二者之间的内在关系。总体来看,B位元素的改变对材料的电子结构和光学性质都产生了较大的影响。由能带结构的计算,Sr2CrOsO6为半导体,Sr2CrReO6和Sr2CrWO6为半金属。晶体介电函数虚部ε2(ω)曲线在所考察的能量范围内存在明显的介电特征峰,论文结合态密度和能带结构讨论了这些介电峰所对应的电子跃迁过程。Sr2CrOsO6和Sr2CrReO6在可见光区域均有较强的吸收,其中,Sr2CrReO6在394 nm处的峰值吸收系数为38.54×104 cm-1,Sr2CrOsO6在594 nm处的峰值吸收系数为29.11×104 cm-1。根据反射率的计算,三种材料在可见光区域的反射率都小于0.3,反射损失较小。另外,Sr2CrOsO6和Sr2CrReO6虽然为单轴晶体,但其光学性质在所考察的能量范围内几乎是各向同性的。此研究为Sr2CrBO6 (B = Os,Re,W)在光电子器件领域的应用提供了理论指导。
英文摘要
    Sr2CrBO6 (B = Os,Re,W) are the top three in the class of double perovskites which were measured to have the highest magnetic ordering temperature. In this work, we investigated the electronic structures and optical properties of Sr2CrBO6 by using the first-principles method base on the density functional theory, and analyzed the internal relations between them. Overall, the change of B-site element has great influences on the electronic structures and optical properties. From the energy band structure, Sr2CrOsO6 is a semiconductor, while Sr2CrReO6 and Sr2CrWO6 are half metals. The imaginary part ε2(ω) of the complex dielectric function of Sr2CrBO6 all have obvious dielectric peaks within the considered energy region, then we discussed the corresponding electron transition processes from the density of states and energy band structures. Both Sr2CrOsO6 and Sr2CrReO6 have strong absorption in the visible light region. The peak absorption coefficient is 38.54×104 cm-1 at 394 nm for Sr2CrReO6, and the peak value is 29.11×104 cm-1 at 594 nm for Sr2CrOsO6. The reflectivities of the three materials are all smaller than 0.3 in the visible light region, so the reflection loss is small. In addition, although Sr2CrOsO6 and Sr2CrReO6 are uniaxial crystals, their optical properties are almost isotropy within the considered energy region. Our results provide theoretical guidances for the applications of Sr2CrBO6 (B = Os,Re,W) in the field of optoelectronic devices.

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