Systematic study of the spin and orbital ordering for the wide class of distorted perovskite oxides based on realistic modeling

基于真实建模的各种扭曲钙钛矿氧化物的自旋和轨道排序的系统研究

• 批准号: 20540337
• 负责人: SOLOVYEV Igor・V
• 金额: $ 2.5万
• 依托单位: National Institute for Materials Science
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2008
• 资助国家: 日本
• 起止时间: 2008 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20540337/
• 关键词: 磁性; 結晶歪み; 第一原理計算; 軌道秩序

On the basis of first-principles electronic structure calculations, the microscopic low-energy models were constructed for the series of RMO_3 compounds (where R is the trivalent element and M is Ti, V, or Mn) with distorted perovskite structure. The model was used for systematic analysis of the effect of lattice distortions and electron correlations on the magnetic structure of RMO_3. The microscopic interactions responsible for the formation of complex magnetic structures in manganites RMnO_3, which breaks the inversion symmetry and give rise to the ferroelectric activity, are discussed in details. The analysis is supplemented by calculations of electronic polarization using the Berry-phase formalism.

在第一性原理电子结构计算的基础上，建立了具有畸变钙钛矿结构的RMO_3系列化合物（其中R为三价元素，M为Ti、V或Mn）的微观低能模型。利用该模型系统地分析了晶格畸变和电子关联对RMO_3磁结构的影响。本文详细讨论了锰氧化物RMnO_3中形成复杂磁结构的微观相互作用，这种相互作用打破了反转对称性，并产生铁电活性。的分析是补充计算的电子极化使用贝里相位形式主义。

项目成果

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

• DOI: 10.1143/jpsj.78.054710
• 发表时间: 2008-12
• 期刊: Journal of the Physical Society of Japan
• 影响因子: 1.7
• 作者: I. Solovyev

Realistic modeling of complex oxide materials

复杂氧化物材料的真实建模

• 发表时间: 2011
• 期刊: Computer Physics Communications Vol.182
• 作者: S. Ebisu;H. Omote and S. Nagata;I.V.Solovyev
• 通讯作者: I.V.Solovyev

Magnetic-field control of the electric polarization in BiMnO3

• DOI: 10.1103/physrevb.82.094425
• 发表时间: 2010-07
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: I. Solovyev;Z. Pchelkina

Defects of the crystal structure and Jahn-Teller distortion in BiMnO 3

• DOI: 10.1103/physrevb.82.245101
• 发表时间: 2010-08
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: D. Boukhvalov;I. Solovyev

Spin-spiral inhomogeneity as the origin of ferroelectric activity in orthorhombic manganites

• DOI: 10.1103/physrevb.83.054404
• 发表时间: 2010-09
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: I. Solovyev