通过DFT分析光电子学中X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb)钙钛矿的磁、电子和热电势

IF 3.9 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Khawar Ismail , Abhinav Kumar , Soumaya Gouadria , Bhavesh Kanabar , M.M. Rekha , Reddi Mohan Naidu Kalla , Karthikeyan Jayabalan , Vivek Kumar Pandey , Hassan Ali , Muhammad Jamil , Jaewoong Lee
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引用次数: 0

摘要

利用密度泛函理论DFT机制,在WIEN2K中使用PBE + GGA近似研究了镧系双钙钛矿X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb)氧化物的结构、自旋极化电子带隙、光学、磁性和输运性质。自旋极化电子带隙和态密度DOS图结果表明,X2NiMnO6材料具有相应自旋通道的金属和半导体性质。X2NiMnO6的带隙值(X = Dy, Ho, Er, Tm, Yb)显示了自旋向上通道的半金属性质和自旋向下通道的金属性质。因此,金属和半导体的结合效应被称为半金属,由于X2NiMnO6材料的磁性,它在费米能级附近提供了更高的自旋极化。这些材料中的磁矩是由于Dy、Ho、Er、Tm、Yb、Mn、Ni和O原子的正离子和阴离子之间的轨道杂化过程而产生的。这些X2NiMnO6的总磁矩(X = Dy, Ho, Er, Tm, Yb)的计算值是整数,证实了这些化合物的半金属性质。此外,与能量相关的光学参数,如介电函数、折射率、消光系数、光学电导率、吸收系数、反射率和能量损失,证明了光(光子)与材料的相互作用。类似地,电导率、塞贝克系数、导热系数、热容、磁化率和优点值可以探索温度相关的热特性,这些都是由WIEN2K代码中的BoltzTraP代码计算的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Magnetic, Electronic, and thermoelectric potential of X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb) perovskites in optoelectronics via DFT analysis
Structural, spin-polarized electronic band gap, optical, magnetic, and transport properties of lanthanides based double perovskite X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb) oxides studied by Density Functional Theory DFT mechanism by using PBE + GGA approximation within WIEN2K. Spin-polarized electronic band gap and Density of States DOS plot results indicated that X2NiMnO6 materials have metallic and semiconductor nature for the corresponding spin channels. Band gap values of X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb) show the semimetal nature of the spin-up channel and the metallic nature of the spin-down channel. So, the combined effect of metal and semiconductor is called half-metallic, which offers higher spin polarization near the fermi level due to the magnetic nature of X2NiMnO6 materials. The magnetic moment in these materials arises due to the orbit hybridization process between the Cation and anion of Dy, Ho, Er, Tm, Yb, Mn, Ni, and O atoms. The calculated values of the total magnetic moment of these X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb) are integers that confirm the half-metallic nature of these compounds. Moreover, Energy-dependent optical parameters such as dielectric function, refractive index, extinction coefficient, optical conductivity, absorption coefficient, reflectivity, and Energy loss demonstrated light (photon) interaction with materials. Similarly, electrical conductivity, Seebeck coefficient, thermal conductivity, heat capacity, magnetic susceptibilities, and figure of merit can explore temperature-dependent thermal properties, which are computed by the BoltzTraP code within the WIEN2K code.
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来源期刊
Materials Science and Engineering: B
Materials Science and Engineering: B 工程技术-材料科学:综合
CiteScore
5.60
自引率
2.80%
发文量
481
审稿时长
3.5 months
期刊介绍: The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.
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