Magnetic structure of noncentrosymmetric perovskites PbVO3 and BiCoO3

TL;DR

This paper investigates the magnetic structures of noncentrosymmetric perovskites PbVO3 and BiCoO3, revealing that due to electronic differences, one favors spin spirals while the other prefers collinear antiferromagnetic order.

Contribution

It provides a theoretical analysis explaining why PbVO3 exhibits spin-spiral magnetic order while BiCoO3 adopts a collinear antiferromagnetic state, based on first-principles calculations.

Findings

PbVO3 likely has a spin spiral ground state with a period of about 100 unit cells.

BiCoO3 has a large single-ion anisotropy, stabilizing a collinear antiferromagnetic ground state.

The difference arises from Kramers degeneracy and electron count affecting single-ion anisotropy.

Abstract

It is well known that if a crystal structure has no inversion symmetry, it may allow for Dzyaloshinskii-Moriya magnetic interactions, operating between different crystallographic unit cells, which in turn should lead to the formation of long-periodic spin-spiral structures. Such a behavior is anticipated for two simple perovskites PbVO3 and BiCoO3, crystallizing in the noncentrosymmetric tetragonal P4mm structure. Nevertheless, we argue that in reality PbVO3 and BiCoO3 should behave very differently. Due to the fundamental Kramers degeneracy for the odd-electron systems, PbVO3 has no single-ion anisotropy. Therefore, the ground state of PbVO3 will be indeed the spin spiral with the period of about one hundred unit cells. However, the even-electron BiCoO3 has a large single-ion anisotropy, which locks this system in the collinear easy-axis C-type antiferromagnetic ground state. Our theoretical analysis is based on the low-energy model, derived from the first-principles electronic structure calculations.