Energy and Electronic and Magnetic Structure of Dimers, Transition Metal Films, and Semiconductor Alloys and Superlattices

二聚体、过渡金属薄膜、半导体合金和超晶格的能量和电子和磁性结构

• 批准号: 8718048
• 负责人: Leonard Kleinman
• 金额: $ 24.51万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1988
• 资助国家: 美国
• 起止时间: 1988-03-01 至 1991-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8718048&HistoricalAwards=false
• 关键词: Energy; Electronic; Magnetic; Structure; Dimers

This project will continue the studies of density functional theory for exchange and correlation beyond the local density approximation. Calculations of the dissociation energy, bond length, and vibrational frequency of several 4d transition metal dimers and their ions will be made. Additionally, calculations will be made of the electronic and magnetic (if any) structures of free standing Mo and Pd films as a function of lattice constant. If ferromagnetic ground states are found at appropriate lattice constants, calculations will be performed for surfaces and epitaxial overlayers to see if 4d ferromagnetism exists.

本项目将继续开展密度泛函理论的研究 超越局部密度的交换和相关理论 近似 离解能、键的计算 几种4d过渡金属原子长度和振动频率 将产生二聚体和它们的离子。 此外，计算 将由电子和磁性（如果有的话）结构组成 独立的Mo和Pd膜作为晶格的函数 常数 如果铁磁基态在 适当的晶格常数，计算将进行 表面和外延覆盖层来观察4D铁磁性 存在.