Prediction of Superconductivity in 3d Transition-Metal Based Antiperovskites via Magnetic Phase Diagram

Abstract

We theoretically studied the electronic structure, magnetic properties, and lattice dynamics of a series of 3d transition-metal antiperovskite compounds AXM3 by density function theory. Based on the Stoner criterion, we drew the magnetic phase diagram of carbon-based antiperovskites ACM3. In the phase diagram, compounds with non-magnetic ground state but locating near the ferromagnetic boundary are suggested to yield sizeable electron-phonon coupling and behave superconductivity. To approve this deduction, we systematically calculated the phonon spectra and electron-phonon coupling of a series of Cr-based antiperovskites ACCr3 and ANCr3. The results show that AlCCr3, GaCCr3, and ZnNCr3 could be moderate coupling BCS superconductors. The influence of spin fluctuation on superconductivity are discussed. Furthermore, other potential superconducting AXM3 including some new Co-base and Fe-based antiperovskite superconductors are predicted from the magnetic phase diagram.

Spin-glass behavior and zero-field-cooled exchange bias in a Cr-based antiperovskite compound PdNCr3

“…For PdCr 3 , E F locates at a slope of DOS curve, and the N(E F ) is about 5.24 states per eV. According to the Stoner criterion, a FM system must have N(E F )I 4 1 (here N(E F ) is in the unit of states per eV per spin, and I is Stoner parameter, usually I E 0.3 for Cr-based antiperovskite compounds 51 ). From Fig.…”

Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

“…The band structures show that the materials are metallic in nature. Shao et al [87] investigated the electronic structure, magnetic properties, and lattice dynamics of the AXCr 3 (X = C or N, A = Zn, Al, Ga, Sn, Ag, Cd, Mg, and In) using ABINIT code. The authors claim that among the nitride materials only ZnNCr 3 , AlNCr 3 , GaNCr 3 , and SnNCr 3 can be synthesized for having negative formation energies.…”

Synthesis of anti-perovskite-type carbides and nitrides from metal oxides and melamine

“…This probably occurs in SnNCo3 in an enhanced manner. In such a situation, magnetic instability associated with the high DOS is expected 41 . Even a small perturbation such as a physical or chemical pressure or chemical doping might significantly change the properties of SnNCo3, which should be investigated in following studies.…”