Elastic, magnetic, transport and electronic properties of noncentrosymmetric M2Mo3N (M = Fe, Co, Ni, Rh): A first-principles study

The discovery of magnetic skyrmions has attracted much in the research field due to their potential applications in the storage and logic devices. In this paper, we present a study of elastic, magnetic, transport, and electronic properties of a family of magnetic skyrmions M2Mo3N (M = Fe, Co, Rh) along with their isotypic Ni2Mo3N compound by using density functional theory. The elastic constants and moduli of elasticity are calculated to analyze the stability of M2Mo3N. The noncentrosymmetric M2Mo3N crystals are found to be elastically stable and ductile in nature. The Vickers hardness values indicate that Fe2Mo3N and Ni2Mo3N are relatively hard, Co2Mo3N and Rh2Mo3N are relatively soft materials. The calculated Debye temperature from elastic constants of Rh2Mo3N is reasonably close to the experimental value. The calculated magnetic moment and polarization of M2Mo3N are consistent with the experimental results. The magnetic moment and polarization of Fe2Mo3N are 15.48μB and 62% respectively indicating that it is a potential candidate for applications in the magnetic storage, logic devices, and spintronics. The linear proportionality relation of electronic heat capacity with temperature is only held for Rh2Mo3N indicating its superconducting nature. The density of states at the Fermi energy of M2Mo3N is dominated by M-d and Mo-d orbitals. Rh2Mo3N crystal is found to be a moderately coupled superconductor. The calculated superconducting transition temperature (4.53 K) of Rh2Mo3N is very close to the experimental value (4.3 K).