First-principles calculations to investigate elastic properties, chemical bonds, electronic properties, magnetic properties, and phonon spectrum of CuNFe3 and CuNCo3

• DOI: 10.1016/j.jmrt.2023.08.009
• Publication Date: 2023-08-05T02:24:22Z
• Authors: Qi-Qi Liang; De-Yuan Hu; Tian-Yu Tang; Hua-Xu Gao; Shi-Quan Wu; Li Li; Qi Dai; Yan-Lin Tang
• Keywords: Shear modulus

In this paper, the elastic properties, chemical bonds, electronic magnetic and phonon spectra of CuNFe3 CuNCo3 synthesized in experiment are calculated by first principles. The results show they ferromagnetic metal compounds with covalent ionic bonds. have large bulk modulus B, Young's Y, shear G, which 191.01 GPa, 202.33 159.65 247.01 58.67 GPa 95.26 respectively, indicates that compressive solid resistance. total moment is 6.96μB, 4.17μB, suggests broad application prospects storage, computer core, recording materials other fields.