Stabilization of A-type layered antiferromagnetic phase in LaMnO₃ by cooperative Jahn-Teller deformations

Abstract:

It is shown that the layered antiferromagnetic order in stoechiometric LaMn0₃ cannot be understood purely from electronic interactions. On the contrary, it mainly results from strong cooperative Jahn-Teller deformation. Those involve a compression of the Mn-O octahedron along the c-axis (mode Q ₃ < 0), while alternate Jahn-Teller deformations occur in the ab-plane (mode Q₂). These deformations stabilize a certain type of orbital ordering. The resulting superexchange couplings are calculated by exact diagonalization, taking into account both e_g and t_2g orbitals. The main result is that antiferromagnetic (ferromagnetic) coupling along the c-direction (ab-planes) can be understood only if the Jahn-Teller energy is much larger than the superexchange couplings, which is consistent with experiments. This mechanism contrasts with that based on weak Jahn-Teller coupling which instead predicts elongation along the _c-axis (Q ₃ > 0). The crucial role of the deformation anisotropy $\frac{Q_2}{Q_3}$ is also emphasized.