Biaxial strain engineering of charge ordering and orbital ordering in HoNiO3

Abstract

Strain in epitaxial ${\mathrm{HoNiO}}_{3}$ is found to be capable of influencing the charge and the spin of Ni ions and the orbital hybridization of Ni-O and further manipulating charge ordering and orbital ordering by our first-principles calculation. The tensile strain can encourage Jahn-Teller distortion instead of breathing distortion, which leads to the phase transition from the charge-ordering state to the orbital-ordering state. Furthermore, we calculated the potential energy of the two modes, which reveals that the biaxial strain tunes the competition between the breathing and Jahn-Teller distortions.