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

Abstract

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

Keywords

• First-principle
• Elastic property
• Population analysis
• Magnetic property