Structural, Mechanical, and Electronic Properties of the Oxide Perovskite XNpO3 (X=Eu and Gd): a DFT Study

EasyChair Preprint 11992

Abstract

This 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

@booklet{EasyChair:11992,
  author    = {Youssef Didi and Soufiane Bahhar and Abdelilah Rjeb and Abdellah Tahiri and Mohamed Naji},
  title     = {Structural, Mechanical, and Electronic Properties of the Oxide Perovskite XNpO3 (X=Eu and Gd): a DFT Study},
  howpublished = {EasyChair Preprint 11992},
  year      = {EasyChair, 2024}}