Ab initio investigation of structure, magnetism and ferroelectricity and their interplay in multiferroic bulk materials and films

从头开始研究多铁体材料和薄膜中的结构、磁性和铁电性及其相互作用

• 批准号: 86976224
• 负责人: Professorin Dr. Marjana Lezaic
• 金额: --
• 依托单位: PGI-1 / IAS-1: Quanten-Theorie der Materialien
• 依托单位国家: 德国
• 项目类别: Research Fellowships
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2008-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/86976224?language=en
• 关键词: Ab; initio; investigation; structure; magnetism

In the past years, magnetoelectronics and spintronics have emerged as a very activeand promising field of exploratory research and developed as a new paradigm ofnanoelectronics where, besides the charge, also the spin of an electron or the magnetizationof a material is used as a new degree of freedom for information storage orprocessing. Relevant novel multifunctional metal-oxide tunnel junctions for future deviceslike 4- or even 8-bit memory require the use of multiferroic materials which exhibita magnetic and an electric polarization simultaneously. Emphasis is put on multiferroictunnel junctions consisting of ferromagnetic leads and ferroelectric oxides or multiferroicoxides as barriers. A theoretical understanding of such junctions and materials requirescomputer simulations of phenomena related to their structural, chemical and electroniccomplexity, in bulk, films and junctions. We use density-functional theory to explore thedependence of the electronic structure of multiferroic bulk materials and films onchemical composition, structural relaxation, dimensionality, and temperature, with thegoal of predicting novel multiferroic materials with improved functionality.

在过去的几年中，磁电子学和自旋电子学已经成为一个非常活跃和有前途的探索性研究领域，并发展成为纳米电子学的新范式，其中除了电荷之外，电子的自旋或材料的磁化也被用作信息存储或处理的新自由度。用于未来器件（例如 4 位甚至 8 位存储器）的相关新型多功能金属氧化物隧道结需要使用同时表现出磁性和电极化的多铁性材料。重点放在由铁磁引线和作为势垒的铁电氧化物或多铁氧化物组成的多铁隧道结上。对此类结和材料的理论理解需要对与其结构、化学和电子复杂性、块体、薄膜和结相关的现象进行计算机模拟。我们利用密度泛函理论来探索多铁性块体材料和薄膜的电子结构对化学成分、结构弛豫、维度和温度的依赖性，目的是预测具有改进功能的新型多铁性材料。