A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications. - Md. Tarekuzzaman; Mohammad Hasin Ishraq; Md. Atikur Rahman; Ahmad Irfan; Md. Zillur Rahman; Mist. Shamima Akter; Sumaya Abedin; M. A. Rayhan; Md. Rasheduzzaman; M. Moazzam Hossen; Md. Zahid Hasan (J. Comput. Chem., 2024)