First-principles investigation of Nd(Fe, M)12 (M = K–Br) and Nd(Fe, Cr, Co, Ni, Ge, As)12: Possible enhancers of Curie temperature for NdFe12 magnetic compounds. (March 2022)

• Record Type: Journal Article
• Authors: Fukazawa, Taro; Akai, Hisazumi; Harashima, Yosuke; Miyake, Takashi
• Is Part Of: Acta materialia. Volume 226(2022)
• Publication Date: 2022-03
• Subjects: Permanent magnet -- Electronic theory -- First-principles calculation -- ThMn12 structure -- Bayesian optimization; Materials -- Periodicals; Materials science -- Periodicals; Materials -- Mechanical properties -- Periodicals; Metallurgy -- Periodicals; Chemistry, Inorganic -- Periodicals; 620.112
• DOI: 10.1016/j.actamat.2021.117597
• Languages: English
• ISSNs: 1359-6454

Abstract

Graphical abstract: Abstract: We investigate the effects of various dopants ( M = K–Br) on the Curie temperature of the magnetic compound NdFe 12 through first-principles calculations. Analysis by the Korringa–Kohn–Rostoker method with the coherent potential approximation reveals that doping the Fe sites with optimal concentrations of Ge and As is a promising strategy for increasing the Curie temperature. To search over a wider space, we also perform Bayesian optimization. Out of over 180, 000 candidate compositions, co-doped systems with Co, Ge, and As are found to have the highest Curie temperatures.