First-principles study of the electronic, magnetic, and optical properties of Mn-doped cubic perovskite KTaO3

被引:0
|
作者
Espinosa-Gonzalez, D. [1 ]
Zamarron-Montes, L. [2 ]
Espinosa-Magana, F. [2 ]
机构
[1] Univ Nacl Autonoma Mexico, Fac Ciencias, Circuito Exterior S-n,Ciudad Univ, Mexico City 04510, Mexico
[2] Ctr Invest Mat Avanzados S C, Complejo Ind Chihuahua, Chihuahua 31136, Mexico
关键词
Mn-doped KTaO 3; Density-functional theory; Perovskites; Ferromagnetism; Optical properties; IMPLANTED BATIO3; FERROELECTRICITY; APPROXIMATION; DEFECTS; CRYSTAL; SRTIO3;
D O I
10.1016/j.cocom.2024.e00883
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The effect of Mn doping in the electronic structure of cubic KTaO3 has been studied by first-principles calculations, based on density functional theory. In our study, we analyze different Mn-dopant concentrations, namely 6.25 %, 12.5 %, and 25 %, with Mn replacing Ta, K, or both sites, and probe changes in electrical, magnetic, and optical properties. Our results show that for Mn substituting Ta or K atoms, the structures acquire a metallic character and, when Mn substitutes both Ta and K atoms, the structures conserve a semiconductor character. On the other hand, all doped structures acquire a ferromagnetic character and magnetic moment resides almost entirely in Mn atom, being larger when Mn substitutes K atoms. Analysis of the calculated optical properties, allows us to monitor changes in the absorption coefficient. We show that structures for Mn replacing both Ta and K sites display an increased absorption of electromagnetic radiation in the visible region. Analyzing the formal oxidation states, following a Bader's analysis of component atoms, allows us to explain changes in electrical, magnetic, and optical properties.
引用
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页数:8
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