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 M 2 Mo 3 N ( M  = Fe, Co, Rh) along with their isotypic Ni 2 Mo 3 N compound by using density functional theory. The elastic constants and moduli of elasticity are calculated to analyze the stability of M 2 Mo 3 N. The noncentrosymmetric M 2 Mo 3 N crystals are found to be elastically stable and ductile in nature. The Vickers hardness values indicate that Fe 2 Mo 3 N and Ni 2 Mo 3 N are relatively hard, Co 2 Mo 3 N and Rh 2 Mo 3 N are relatively soft materials. The calculated Debye temperature from elastic constants of Rh 2 Mo 3 N is reasonably close to the experimental value. The calculated magnetic moment and polarization of M 2 Mo 3 N are consistent with the experimental results. The magnetic moment and polarization of Fe 2 Mo 3 N are 15.48μ B 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 Rh 2 Mo 3 N indicating its superconducting nature. The density of states at the Fermi energy of M 2 Mo 3 N is dominated by M-d and Mo-d orbitals. Rh 2 Mo 3 N crystal is found to be a moderately coupled superconductor. The calculated superconducting transition temperature (4.53 K) of Rh 2 Mo 3 N is very close to the experimental value (4.3 K). [ABSTRACT FROM AUTHOR]