Magnetic ground states and hyperfine interactions in YMnO3 using density functional theory

Abstract

This study employs the Local Density functional theory (DFT) and the DFT+U extension, to better describe the localized d-Mn states, and therefore analyze six magnetic configurations of the Mn ions in hexagonal manganite YMnO3. The respective study was complemented through hyperfine interaction calculations of different atomic configurations. Our focus is on six distinct magnetic configurations, complemented by thorough Hyperfine Interactions (HFI) calculations targeting the most plausible configuration. We find the P6’3 and P63 configurations are the most probable, aligning with previous research in the field. These configurations also show a strong correlation with experimental observations of magnetic moments, providing new insights into the magnetic ordering of YMnO3. Our results highlight the intricate relationship between magnetic moments and the lattice structure of YMnO3, offering valuable insights into the material's magnetic properties.