Structural and Electronic Properties of Insulating Materials

[9981193] vanderbilt这项更新提案将继续罗格斯大学计算材料理论的一个基础广泛的项目，支持绝缘材料的结构和电子特性的基础研究。特别强调将放在新技术的发展计算和分析这些性质。特别是，超软赝势方法将被应用于研究晶体和非晶绝缘氧化物的结构、电子和介电性质。此外，将第一性原理与紧密结合方法相结合，研究III-V型半导体的位错核结构。这个研究奖项的主要目标是开发更好的计算方法，用原子尺度的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绝缘氧化物与技术应用在电子器件和结构材料，以及III-V半导体。研究工作将在开发新方法和将这些方法应用于材料的实际问题之间取得平衡，这是与最先进的方法保持同步所必需的，这是整个努力背后的真正动机

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.***