First-principles study on the electronic and magnetic properties of RCrWO6 (R=Y and Lu) and YFeWO6

Abstract

Polar magnetic oxide materials have many interesting physical properties and been extensively studied in past two decades. Recently, two new Cr-based polar materials, i.e. YCrWO6 and LuCrWO6, are synthesized in the experiment. Based on density functional theory and Monte Carlo simulations, we present a systematic study on the electronic and magnetic properties of YCrWO6 and LuCrWO6. Our results indicate that their magnetic ground state is antiferromagnetic, where Cr atoms in the ab plane have the same spin orientation while they couple antiferromagnetically along the c axis. The calculated Néel temperatures of YCrWO6 and LuCrWO6 are 21.9 and 16.3 K, respectively, which are well consistent with the experimental results. Finally, we clarify the origin of the non-collinear magnetism in YFeWO6 by its spin-exchange constants. Our work reveals the magnetic interactions on these materials and can help further understand the magnetic behaviors of other polar magnetic oxide compounds.