• García Castro, Andrés Camilo
• Duran, Jhonatan Mackalister

Abstract

Antiferromagnetic antiperovskites, where magnetically active 3d metal cations are placed in the octahedral corners of a perovskite structure, are in the spotlight due to their intertwined magnetic structure and topological properties. Especially their anomalous Hall conductivity, which can be controlled by applied strain and/or electric field, makes them highly attractive in different electronic applications. Here, we present the study and theoretical understanding of an antiperovskite compound that can offer enormous opportunities in a broad set of applications. Using first-principles calculations, we investigated the structure, lattice dynamics, noncollinear magnetic ordering, and electronic behavior in the vanadium-based antiperovskite V3AuN. We found an antiperovskite structure centered on N similar to the Mn3AN family as the structural ground state. In such a phase, a Pm3m ground state was found in contrast to the Cmcm post-antiperovskite layered structure, as in the V3AN, A=Ga, Ge, As, and P. We studied the lattice dynamics and electronic properties, demonstrating its vibrational stability in the cubic structure and a chiral antiferromagnetic noncollinear ordering as a magnetic ground state. Finally, we found that the anomalous Hall conductivity, associated with the topological features induced by the magnetic symmetry, is σxy = -291 S/cm (σxy = -504 S/cm). The latter is the largest reported in the antiferromagnetic antiperovskite family of compounds.

Topics

• perovskite
• impedance spectroscopy
• compound
• phase
• layered
• vanadium