BaTi1-xCoxO3的光学和磁特性:第一性原理研究

IF 1.2 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Chalcogenide Letters Pub Date : 2023-07-01 DOI:10.15251/cl.2023.207.459

M. Butt, S. Saleem, F. Al-Harbi, S. Atta, M. Ishfaq, F. S. Al Juman, M. Yaseen

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引用次数: 0

摘要

采用基于密度泛函理论（DFT）的全电位线性化增广平面波（FP-LAPW）方法，研究了Co掺杂对BaTi1-xCoxO3在x=8.33%、16.66%、25%和50%时的电子、光学和磁特性的影响。计算的自旋极化电子能带结构（BS）和态密度（DOS）表明，BaTi1-xCoxO3化合物在所有掺杂浓度下都具有铁磁半导体行为。结果表明，BaTi1-xCoxO3中的磁矩是由Co的p-d杂化轨道引起的。此外，通过分析不同浓度下的折射率、反射率、吸收系数、光学电导率和介电常数，评估了Co掺杂BTO化合物的光学特性。结果表明，BaTi1-xCoxO3化合物是自旋电子学和光电子应用的良好候选者。

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Optical and magnetic characteristics of BaTi1-xCoxO3: A first-principles study

The full potential linearized augmented plane wave (FP-LAPW) approach based on the density functional theory (DFT) is employed to know the effect of Co doping on the electronic, optical, and magnetic characteristics of BaTi1-xCoxO3 at x= 8.33%, 16.66%, 25%, and 50%. The computed spin-polarized electronic band structure (BS) and the density of states (DOS) elucidate that the BaTi1-xCoxO3 compound has a ferromagnetic semiconductor behavior at all doping concentrations. The results indicate that the magnetic moment in BaTi1-xCoxO3 is found due to the p-d hybrid orbitals of Co. Moreover, the optical features of the Co-doped BTO compound are evaluated by analyzing the refractive index, reflectivity, absorption coefficient, optical conductivity, and dielectric constant under different concentrations. The outcomes revealed that the BaTi1-xCoxO3 compound is a good candidate for spintronics and optoelectronic applications.

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来源期刊

Chalcogenide Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-PHYSICS, APPLIED

CiteScore

1.80

自引率

20.00%

发文量

审稿时长

1 months

期刊介绍： Chalcogenide Letters (CHL) has the aim to publish rapidly papers in chalcogenide field of research and appears with twelve issues per year. The journal is open to letters, short communications and breakings news inserted as Short Notes, in the field of chalcogenide materials either amorphous or crystalline. Short papers in structure, properties and applications, as well as those covering special properties in nano-structured chalcogenides are admitted.