Predicted pressure-induced spin and electronic transition in double perovskite R2CoMnO6 (R = rare-earth ion)

Abstract

Specific first-principles calculations are performed to predict structural, magnetic and electronic properties of seven double perovskite R2CoMnO6 materials, with R being a rare-earth ion, under hydrostatic pressure. All these compounds are found to undergo a first-order transition from a high spin (HS) to low spin (LS) state at a critical pressure (whose value is dependent on the R ion). Such transition not only results in a significant volume collapse but also yields a dramatic change in electronic structure. More precisely, the HS-to-LS transition is accompanied by a transition from an insulator to a half-metallic state in the R2CoMnO6 compounds having the largest rare-earth ionic radius (i.e., Nd, Sm, Gd and Tb) while it induces a change from an insulator to a semiconductor having a narrow band gap for the smallest rare-earth ions (i.e., R = Dy, Ho and Er). Experiments are called for to confirm these predictions.