Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-Type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites

スポンサーリンク

概要

• 論文の詳細を見る

• With the increase of the lattice distortion, the orthorhombic manganites $R$MnO3 ($R = \text{La}$, 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 low-energy 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 the interatomic magnetic interactions. We argue that the nearest-neighbor interactions decrease with the increase of the distortion and at certain stage start to compete with the longer range (particularly, second- and third-neighbor) AFM interactions in the orthorhombic $\mathbf{ab}$-plane, which trigger 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 main experimental trends 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 as well as the correlation interactions beyond HFA.

• 2009-05-15

著者

• Solovyev Igor

  Computational Materials Sci. Center Nat'l Inst. For Materials Sci.

• Solovyev Igor

  Computational Materials Science Center, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047

関連論文

• 29pTE-5 第一原理GW+T行列によるAlクラスターの励起状態計算(29pTE 微粒子・クラスタ,領域9(表面・界面,結晶成長))
• 22aWA-4 第一原理計算T-matrix計算によるCH_4分子のオージェスペクトル(電子系,領域11,統計力学,物性基礎論,応用数学,力学,流体物理)
• 13pWD-14 経路積分繰り込み群法を用いた Sr_2VO_4 の研究(金属絶縁体転移 : 理論, 領域 8)
• 28pWM-6 遷移金属酸化物における経路積分繰り込み群法による解析(電子系)(領域11)
• 28pXH-5 Orbital Polarization in Itinerant Magnets
• 27aYF-7 Construction of model Haaniltonians using the Wannier functions formalism
• Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-Type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites
• 12pZA-3 Parameters of Hubbaid model from the first principles(English Session)
• 12pZA-3 Parameters of Hubbard model from the first principles(English Session)
• Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-Type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites

スポンサーリンク