Ab-Initio Study of the Finite-Temperature Properties of Novel Magnetic Materials

新型磁性材料有限温度特性的从头算研究

• 批准号: 9705044
• 负责人: Sitaram Jaswal
• 金额: $ 14.7万
• 依托单位: University of Nebraska-Lincoln
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-06-15 至 2002-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9705044&HistoricalAwards=false
• 关键词: Ab; Initio; Study; Finite; Temperature

9705044 Jaswal This senior theorist PI from an EPSCOR state has been awarded this grant to work on a subject of considerable technological and also of fundamental interest. The overall aim in this project is to study the possible ways of increasing the energy content (which has been measured to be at best 1/3 of the theoretically expected amount) of a rare earth-transition metal magnet. Additional goals include an understanding of ways of increasing the transition temperature and the magnetization at a finite temperature. These studies are carried out using a self-consistent spin- polarized electronic structure calculations, incorporating a general, non-collinear magnetic structure. The effects of finite temperature, thermodynamic averaging are carried out using a Monte Carlo procedure. There are plans to apply the insight gained to other problems such as exchange coupled hard-soft magnetic phases and magnetic superlattices. This work is a continuation of a long standing collaboration with an experimental colleague. %%% This senior theorist PI from an EPSCOR state has been awarded this grant to work on a subject of considerable technological and also of fundamental interest. The overall aim in this project is to study the possible ways of increasing the energy content (which has been measured to be at best 1/3 of the theoretically expected amount) of a rare earth-transition metal magnets. The principal approach consists of total energy calculation of electrons in the presence of arbitrary magnetic order. The PI is also planning to study several other magnetic materials such as exchange coupled hard-soft magnetic phases and magnetic superlattices. This work is a continuation of a long standing collaboration with an experimental colleague. ***

小行星9705044 这位来自EPSCOR州的高级理论家PI获得了这项资助，用于研究一个具有相当大的技术和根本利益的课题。 该项目的总体目标是研究增加稀土-过渡金属磁体的能量含量（经测量最多为理论预期量的1/3）的可能方法。 另外的目标包括理解在有限温度下提高转变温度和磁化强度的方法。 这些研究是使用自洽自旋极化电子结构计算进行的，结合了一般的非共线磁结构。 有限的温度，热力学平均的影响进行了使用Monte Carlo程序。 有计划将获得的洞察力应用于其他问题，如交换耦合硬-软磁相和磁性超晶格。 这项工作是与实验同事长期合作的延续。 这位来自EPSCOR州的高级理论家PI获得了这项资助，以研究一个相当技术和根本利益的主题。 该项目的总体目标是研究增加稀土-过渡金属磁体的能量含量（已测量为理论预期量的1/3）的可能方法。 主要的方法包括在任意磁序的存在下的电子的总能量计算。 PI还计划研究其他几种磁性材料，如交换耦合硬软磁相和磁性超晶格。 这项工作是与实验同事长期合作的延续。 ***