摘要：SummaryWe report a combined experimental and theoretical study on intriguing magnetic properties of quasiferroelectric orthochromates. Large single crystals of the family of RECrO3(RE = Y, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu) compounds were successfully grown. Neutron Laue study indicates a good quality of the obtained single crystals. Applied magnetic field and temperature dependent magnetization measurements reveal their intrinsic magnetic properties, especially the antiferromagnetic (AFM) transition temperatures. Density functional theory studies of the electronic structures were carried out using the Perdew-Burke-Ernzerhof functional plus HubbardUmethod. Crystallographic information and magnetism were theoretically optimized systematically. When RE3+cations vary from Y3+and Eu3+to Lu3+ions, the calculatedt-eorbital hybridization degree and Néel temperature behave similarly to the experimentally determined AFM transition temperature with variation in cationic radius. We found that thet-ehybridization is anisotropic, causing a magnetic anisotropy of Cr3+sublattices. This was evaluated with the nearest-neighborJ1-J2model. Our research provides a picture of the electronic structures during thet-ehybridization process while changing RE ions and sheds light on the nature of the weak ferromagnetism coexisting with predominated antiferromagnetism. The available large RECrO3single crystals build a platform for further studies of orthochromates.Graphical abstractDisplay OmittedHighlights•The lack of large and good-quality single crystals of orthochromates has been solved•Nature of the weak ferromagnetism in a main antiferromagnetic matrix has been revealed•t-eorbital hybridization is the microscopic origin•Relationship between microscopic and macroscopic properties has been correlatedCrystal engineering; Condensed matter physics; Magnetism
