研究方法

F. Netzer, C. Noguera
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引用次数: 0

摘要

讨论了氧化纳米结构的实验和理论表征。实验技术根据其信息量进行分类,揭示原子几何、化学组成、电子结构以及磁性、振动性和化学性质。由于氧化物纳米系统的纳米尺度,许多实验技术来源于表面科学领域,并涉及超高真空技术。描述氧化物材料的量子理论模拟方法由简单的方法发展到日益复杂的方法;后者对于精确地处理电子相关效应是必要的,这在许多氧化物材料中是重要的,特别是在低维度。介绍并讨论了电子结构方法、总能量方法和原子结构模拟方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Methods of study
The experimental and theoretical characterization of oxide nanostructures is addressed. The experimental techniques are classified according to their information content, revealing atomic geometry, chemical composition, electronic structure as well as magnetic, vibrational and chemical properties. Due to the nanometer scale dimensions of oxide nanosystems, many experimental techniques are derived fom the field of surface science and involve ultrahigh vacuum technology. The quantum-theoretical simulations for the description of oxide materials are presented by progressing from simple to increasingly sophisticated methods; the latter become necessary to accurately treat electron correlation effects, which are significant in many oxide materials, in particular at low dimension. Electronic structure methods, total energy methods and atomic structure simulation methods are introduced and discussed.
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