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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.
Tarekuzzaman M, Ishraq MH, Rahman MA, Irfan A, Rahman MZ, Akter MS, Abedin S, Rayhan MA, Rasheduzzaman M, Hossen MM, Hasan MZ. Tarekuzzaman M, et al. Among authors: ishraq mh. J Comput Chem. 2024 Nov 5;45(29):2476-2500. doi: 10.1002/jcc.27455. Epub 2024 Jul 5. J Comput Chem. 2024. PMID: 38970309