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• W4285808965 endingPage "110902" @default.
• W4285808965 startingPage "110902" @default.
• W4285808965 abstract "Density functional theory was applied to further explore the properties of RbMgH3 and CsMgH3 doped with alkali metals. Two doping configurations were examined, RbMgH3 with Cs and CsMgH3 with Rb. According to elastic studies, RbMgH3 and CsMgH3 can largely withstand shear deformation. In addition, CsMgH3 has higher mechanical strength and hardness and is considered as a brittle compound, while RbMgH3 is the most rigid perovskite. On the other hand, the doping of Cs and Rb affects the wide bandgap electronic structure, absorption coefficient and reflectivity of RbMgH3 and CsMgH3, respectively, in a reduced way. The obtained results exhibit that RbMgH3, Rb0.9643Cs0.0357MgH3, CsMgH3 and Cs0.9584Rb0.0416MgH3 are potential candidates for optoelectronic devices in the ultraviolet (UV) region." @default.
• W4285808965 created "2022-07-19" @default.
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• W4285808965 date "2022-11-01" @default.
• W4285808965 modified "2023-09-30" @default.
• W4285808965 title "First-principles study of elastic, electronic and optical properties of Rb1-xCsxMgH3 and Cs1-yRbyMgH3 perovskite hybrides" @default.
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• W4285808965 doi "https://doi.org/10.1016/j.jpcs.2022.110902" @default.
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