Chiral magnetism, lattice dynamics, and anomalous Hall conductivity in the novel V${}_3$AuN antiferromagnetic antiperovskite

Abstract

Antiferromagnetic antiperovskites, where magnetically active 3$d$ 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 a new 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 V${}_3$AuN. We found an antiperovskite structure centered on N similar to the Mn${}_{3}A$N family as the structural ground state. In such a phase, a \emph{Pm$\bar{3}$m} ground state was found in contrast to the \emph{Cmcm} post-antiperovskite layered structure, as in the V${}_{3}A$N, $A$ = 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 ${\sigma }_{xy}$ = $-$291 S$\cdot$cm${}^{-1}$ (${\sigma }_{111}$ = $-$504 S$\cdot$cm${}^{-1}$). The latter is the largest reported in the antiferromagnetic antiperovskite family of compounds.

References in corpus (12)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Electrical Manipulation of a Topological Antiferromagnetic State
• Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
• Non-collinear Antiferromagnets and the Anomalous Hall Effect
• Spin chirality on a two-dimensional frustrated lattice
• Anomalous Hall Conductivity of a Non-Collinear Magnetic Antiperovskite
• Noncollinear Spintronics and Electric-Field Control: A Review
• Anomalous Hall conductivity control in Mn${}_3$NiN antiperovskite by epitaxial strain along the kagome plane
• Electronic structure beyond the generalized gradient approximation for Ni${}_2$MnGa
• First-Principles study of vibrational and non-collinear magnetic properties of the perovskite to post-perovskite pressure transition of NaMnF3
• Exploration of the spin-phonon coupling in the noncollinear antiferromagnetic antiperovskite Mn${}_3$NiN

Cited by in corpus (3)

• Anionic nickel and nitrogen effects in the chiral antiferromagnetic antiperovskite Mn${}_3$NiN
• Kagome KMn${}_3$Sb${}_5$ metal: Magnetism, lattice dynamics, and anomalous Hall conductivity
• Chiral symmetry and magnetism in a 3D Kagome lattice: RPt${}_2$B (R = La and Nd) prototype crystals