基于第一性原理计算的纳米氧化钨研究进展

纳米氧化钨作为一种具有独特物理化学性质的半导体功能材料, 已被广泛应用于环境、能源、生命科学、信息技术等领域。本文基于第一性原理计算在纳米氧化钨中的应用进展, 概述了量子力学基础上的第一性原理及密度泛函理论的发展历程及基本理论, 介绍了该领域常用的MS (Materials studio)、VASP (Vienna ab initio simulation package)等模拟计算软件, 并分类阐述了第一性原理计算对氧化钨的微观电子结构、物质相互作用、分子热动力学等方面的研究成果。最后提出了第一性原理计算在纳米氧化钨这类半导体材料研究中存在的问题及未来发展趋势。

First-principles Study on Nanoscale Tungsten Oxide: a Review

Nanoscale tungsten oxide, as a functional semiconductor with unique physical and chemical properties, is widely used in environment, energy, life science and information technology fields. Based on the application of first-principles study in nanoscale tungsten oxide, the functions of theory calculations are reviewed in the paper. Firstly, the development and basic theory of the first principles and density functional theory are illustrated based on quantum mechanics. Then, the commonly related software in such field of semiconductors, such as MS (Materials studio) and VASP (Vienna ab initio simulation package) are introduced. Furthermore, the recent study of the first-principles on tungsten oxide in terms of electronic structure, interaction of materials, molecular thermodynamics, and so on, is clarified. Finally, the existing problems and future developments of theory calculations used in the field are summarized and prospected.