Tuning charge and orbital ordering in DyNiO3 by biaxial strain

The first-principles calculations were used to explore the tunable electronic structure in DyNiO3 (DNO) under the effects of the biaxial compressive and tensile strain. We explored how the biaxial strain tunes the orbital hybridization and influences the charge and orbital ordering state. We found that breathing mode and Jahn-Teller distortion play a primary role in charge ordering state and orbital ordering state, separately. Additionally, calculated results revealed that the biaxial strain has the ability to manipulate the phase competition between the two states. A phase transition point has been found under tensile train. If the biaxial train is larger than the point, the system favors orbital ordering state. If the strain is smaller than the point, the system is in charge ordering state favorably.