Orthorhombic crystalline field splitting on orbital and magnetic orders in KCuF$_3$

Abstract

Magnetic and orbital structures in KCuF$_{3}$ are revisited by the cluster self-consistent field approach developed recently. We clearly showed that due to the inherent frustration, the ground state of the system with the superexchange and Jahn-Teller phonon-mediated orbital couplings is highly degenerate without broken symmetry; the orthorhombic crystalline field splitting arising from static Jahn-Teller distortion stabilizes the orbital ordering, about 42% in the $x^{2}-y^{2}$ orbit and 58% in the $3z^{2}-r^{2}$ orbit in sublattices. The magnetic moment of Cu is considerably reduced to 0.49$\mu_{B}$, and the magnetic coupling strengths are highly anisotropic, J$_{c}$/J$_{ab}$ $\approx$ 26. These results are in agreement with the experiments, implying that as an orbital selector, the crystalline field plays an essential role in stabilizing the ground state of KCuF$_{3}$. The 1s-3d resonant X-ray scattering amplitudes in KCuF$_{3}$ with the {\it type-a} and {\it type-d} structures are also presented.