2008/12/17 by I. V. Solovyev, Igor Solovyev · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Magnetic and transport properties of perovskites and related materials #Multiferroics and related materials #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1143/jpsj.78.054710
published as J. Phys. Soc. Jpn. 78 (2009) 054710 · 26 pages, 15 figures
arxiv created 2008/12/17 · openalex publication_date 2009/05/11 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
With the increase of the lattice distortion, the orthorhombic manganites RMnO3 (R= La, Pr, Nd, Tb, and Ho) are known to undergo the phase transition from the layered A-type antiferromagnetic (AFM) state to the zigzag E-type AFM state. We consider the microscopic origin of this transition. Our approach consists of the two parts. First, we construct an effective lattice fermion model for the manganese 3d-bands and derive parameters of this model from the first-principles electronic structure calculations. Then, we solve this model in the Hartree-Fock approximation (HFA) and analyze the behavior of interatomic magnetic interactions. We argue that the nearest-neighbor interactions decrease with the distortion and at certain stage start to compete with the longer range (particularly, second- and third-neighbor) AFM interactions in the orthorhombic ab-plane, which lead to the formation of the E-phase. The origin of these interactions is closely related to the orbital ordering, which takes place in the distorted orthorhombic structure. The model is able to capture the experimental trend and explain why LaMnO3 develops the A-type AFM order and why it tends to transform to the E-type AFM order in the more distorted compounds. Nevertheless, the quantitative agreement with the experimental data crucially depends on other factors, such as the magnetic polarization of the oxygen sites and the correlation interactions beyond HFA.