Physical properties of rare earth perovskites CeMO3 (M = Co, Cu) in the context of density functional theory. (December 2021)

• Record Type: Journal Article
• Authors: Ahmed, Tanjun; Roknuzzaman, Md; Sultana, Aldina; Biswas, Arpon; Alam, Md. Safin; Saiduzzaman, Md; Hossain, Khandaker Monower
• Is Part Of: Materials today communications. Volume 29(2021)
• Publication Date: 2021-12
• Subjects: Density functional theory -- Electronic properties -- Optical functions -- Mechanical properties -- Thermal properties; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2021.102973
• Languages: English
• ISSNs: 2352-4928

Abstract

Abstract: This study deals with the density functional theory to investigate the physical properties of rare earth oxides Ce M O3 ( 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 Ce M O3 . There is a considerable change in band structure after substituting Co with Cu. Optical properties show some interesting results suggesting that Ce M O3 ( 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 . Highlights: Physical properties of rare earth perovskites Ce M O3 ( M = Co, Cu) are studied. Lattice parameters nicely agree with the experimental reports. The metallic nature is observed. Optical analysis suggests various potential applications. CeCuO3 is more ductile and machinable than that of CeCoO3 .