Density Functional Studies of Solids and Surfaces

固体和表面的密度泛函研究

• 批准号: 8719535
• 负责人: Henry Krakauer
• 金额: $ 20.86万
• 依托单位: College of William and Mary
• 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: 1988-02-01 至 1991-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8719535&HistoricalAwards=false
• 关键词: Density; Functional; Studies; Solids; Surfaces

Density functional theory and specifically the local density approximation has been used with considerable success to study the electornic, vibrational (phonon) and structural properties of solids, surfaces and molecules. Studies of this type are proposed to investigate the new high critical temperature (Tc) ceramic superconductors. The goal of these studies is to help gain a fundamental understanding of the normal state and superconducting properties of these materials and especially to shed light on the mechanism responsible for the high Tcs.

密度泛函理论，特别是局域密度 近似法已被用于相当成功地研究 电子学、振动（声子）和结构性质 固体、表面和分子。 这种类型的研究是 提出研究新的高临界温度（Tc） 陶瓷超导体 这些研究的目的是帮助 获得对正常状态的基本理解， 这些材料的超导性能，特别是 阐明了导致高Tcs的机制。