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Download PDFOpen PDF in browserStructural, Mechanical, and Electronic Properties of the Oxide Perovskite XNpO3 (X=Eu and Gd): a DFT StudyEasyChair Preprint 119927 pages•Date: February 9, 2024AbstractThis study describes the discovery of two new perovskite-type oxides (XNpO3: X=Eu and Gd) using computational methods like density functional theory (DFT) in the CASTEP code. It delves into their structural, electronic, mechanical, and optical properties, revealing their half-metallic nature through band structures (BS) and density of states diagrams. The materials exhibit mechanical stability in line with Born's criteria, demonstrated by their elastic constants. Additionally, their properties suggest potential uses in optoelectronic devices for capturing ultraviolet light and applications in thermoelectric and spintronic devices. Keyphrases: BS, CASTEP, DFT Download PDFOpen PDF in browser |
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