Atomic Altermagnetism

Abstract

Altermagnetism has been recently experimentally verified by photoemission mapping of the spin order in momentum space in MnTe and CrSb, which feature two anisotropic sublattices with antiparallel magnetic dipole moments. In this work, we explicitly demonstrate the presence of an even-parity ferroically ordered non-dipolar spin density on the atomic sites, i.e. atomic altermagnetism, in MnTe, $La_2O_3Mn_2Se_2$ and $Ba_2CaOsO_6$. We do so through spin-symmetry analysis and partial-wave decomposition of the spin density obtained by first-principles calculations. In MnTe we show a ferroically ordered g-wave form factor in the spin density around the Mn site. In the $A_2O_3M_2Se_2$ family (A= La, Sr and M= Mn, Fe, Co), we show that there is a ferroically ordered d-wave form factor coexisting with the antiferroic magnetic dipoles in the M site, while the O site shows no dipole but a pure d-wave atomic spin density. In the Mott-insulating candidate $Ba_2CaOsO_6$, as a key result, we reveal a pure form of atomic altermagnetism - absent of any dipolar sublattice order. This highlights that the altermagnetic order can exist without a N\'eel vector formed by antiferroic dipole moments on an even number of crystal sublattices, underlining its distinction from collinear N\'eel antiferromagnetic order. Our calculations predict that $La_2O_3Mn_2Se_2$ and $Ba_2CaOsO_6$ can exhibit giant spin-splitter angles of up to 42{\deg} and 26{\deg} respectively, thus demonstrating the possibility of large altermagnetic responses without requiring the staggered N\'eel order of local dipole moments.