Physical properties of rare earth perovskites CeMO3 (M = Co, Cu) in the context of density functional theory

被引：35

作者：

Ahmed, Tanjun ^{[1
]}

Roknuzzaman, Md ^{[2
]}

Sultana, Aldina ^{[1
]}

Biswas, Arpon ^{[1
]}

Alam, Md Safin ^{[1
]}

Saiduzzaman, Md ^{[1
]}

Hossain, Khandaker Monower ^{[3
]}

机构：

[1] Khulna Univ Engn & Technol KUET, Dept Mat Sci & Engn, Khulna 9203, Bangladesh

[2] Univ New South Wales, Sch Phys, Sydney, NSW 2052, Australia

[3] Univ Rajshahi, Dept Mat Sci & Engn, Rajshahi 6205, Bangladesh

来源：

MATERIALS TODAY COMMUNICATIONS | 2021年 / 29卷

关键词：

Density functional theory; Electronic properties; Optical functions; Mechanical properties; Thermal properties; ELECTRONIC-STRUCTURE; LAMNO3; PEROVSKITE; OPTICAL-PROPERTIES; ELASTIC PROPERTIES; LATTICE-CONSTANT; STABILITY; ENERGY; PSEUDOPOTENTIALS; INTERCALATION; NANOPARTICLES;

D O I：

10.1016/j.mtcomm.2021.102973

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This study deals with the density functional theory to investigate the physical properties of rare earth oxides CeMO3 (M = Co, Cu) by addressing the role of metal (Co/Cu) substitution. The optimized lattice parameters are in excellent accordance with experimental findings. The electronic band structure and density of states reveal the metallic nature of CeMO3. There is a considerable change in band structure after substituting Co with Cu. Optical properties show some interesting results suggesting that CeMO3 (M = Co, Cu) is viable for UV detectors, anti reflection coatings, solar cells, and other optoelectronic devices. The investigation of mechanical properties enumerates the mechanical stability, ductility, and machinability of the studied perovskites. The elastic anisotropy indices show the anisotropic behavior of the materials. Furthermore, CeCuO3 appears to be more promising for thermal barrier coating than that of CeCoO3.

引用

页数：12

共 110 条

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