Structural and Electronic Properties of Insulating Materials

9981193 VanderbiltThis更新提案将继续在罗格斯大学计算材料理论的基础广泛的计划，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，这些属性的计算和分析。 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，电子和介电性能。 此外，第一性原理和紧束缚方法的组合将被用来研究III-V族半导体的位错核心结构。 %该研究奖的主要目标是开发更好的计算方法，使用原子尺度方法计算材料的电子和结构性质。 感兴趣的主要材料包括在电子器件和结构材料中具有技术应用的绝缘氧化物，以及III-V族半导体。 研究工作将在新方法的开发（需要跟上最先进的方法）和这些方法在材料中的实际问题的应用（整个工作背后的真实的动机）之间取得平衡。

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.***