Structural and Electronic Properties of Insulating Materials

绝缘材料的结构和电子性能

• 批准号: 9981193
• 负责人: David Vanderbilt
• 金额: $ 31.5万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-11-01 至 2002-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9981193&HistoricalAwards=false
• 关键词: Structural; Electronic; Properties; Insulating; Materials

9981193VanderbiltThis renewal proposal will continue a broad-based program in computational materials theory at Rutgers, supporting fundamental research on the structural and electronic properties of insulating materials. Special emphasis will be placed on the development of novel techniques for the computation and analysis of these properties. In particular, ultrasoft pseudopotential methods will be applied to study the structural, electronic, and dielectric properties of crystalline and amorphous insulating oxides. In addition, a combination of first-principles and tight-binding methods will be used to investigate the dislocation core structure of III-V semiconductors. %%%The principal objective of this research award is to develop better computational methods to calculate the electronic and structural properties of materials using atomic-scale approaches. The principal materials of interest include insulating oxides with technological application in electronic devices and structural materials, as well III-V semiconductors. The research effort will be balanced between development of new methods, required to keep abreast of state-of-the-art methods, and application of these methods to practical problems in materials, the real motivation behind the entire effort.***

9981193 vanderbiltthththis Renewal提案将继续在Rutgers的计算材料理论中继续基于广泛的计划，支持有关绝缘材料的结构和电子性质的基本研究。 特别重点将放在用于计算和分析这些特性的新技术的发展上。 特别是，将应用Ultrasoft伪能力方法来研究晶体和无定形绝缘氧化物的结构，电子和介电性能。 此外，第一原理和紧密结合方法的组合将用于研究III-V半导体的脱位核心结构。 %% %%本研究奖的主要目标是开发更好的计算方法，以使用原子级方法来计算材料的电子和结构特性。 感兴趣的主要材料包括在电子设备和结构材料中使用技术应用以及III-V半导体的绝缘氧化物。 研究工作将在新方法的开发之间保持平衡，需要与最新方法保持同步，以及将这些方法应用于材料的实际问题，这是整个工作背后的真正动机。***