First-principles calculations to investigate structural, electronic, optical, and elastic properties of RbBaX (X= P, As, Sb, Bi) alloys for optoelectronic applications

• Published in: The Journal of physics and chemistry of solids Vol. 207; p. 112954
• Main Authors: Jamil, Aurwa, Dawood, Hafsa, Aslam, Rimsha, Ghodhbani, Refka, Hussien, Mohamed, Yaqoob, Umbreena, Rasul, Muhammad Nasir
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.12.2025
• Subjects: DFT; Electronic; Optical; Photovoltaics; VASP; VASP; Electronic; DFT; Optical; Photovoltaics

Half-Heusler alloys are renowned for their exceptional properties, making them a compelling subject of research across diverse fields such as optoelectronics and renewable energy. This study scrutinizes the RbBaX (X = P, As, Sb, Bi) compounds using first-principles calculations built upon density fu...