DOI: 10.1039/d3ra02640j ISSN: 2046-2069
Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl3 (R = Be and Mg) halide perovskites: a DFT study
Nasir Rahman, Mudasser Husain, Vineeth Tirth, Ali Algahtani, Hassan Alqahtani, Tawfiq Al-Mughanam, Abdulaziz H. Alghtani, Rajwali Khan, Mohammad Sohail, Abid Ali Khan, Ahmed Azzouz-Rached, Aurangzeb Khan- General Chemical Engineering
- General Chemistry
To enhance the effectiveness of materials, we are motivated to investigate lithium-based halide perovskites LiRCl3 (where R = Be and Mg) using first-principles techniques based on density functional theory (DFT), implemented in the WIEN2K code.