First-principles investigation of structural, elastic, electronic, and optical properties of Mg3BaO4 and Sr3CdO4 for optoelectronic applications
This study presents a comprehensive first-principles investigation of the structural, elastic, electronic, and optical properties of Mg3BaO4 and Sr3CdO4 compounds, emphasizing their potential for optoelectronic applications. These compounds are found to be thermodynamically and mechanically stable. The electronic band...