基于第一性原理计算的纳米氧化钨研究进展  

First-principles Study on Nanoscale Tungsten Oxide:a Review

作　　者：赵林艳[1] 刘阳思 席晓丽[1,2,4] 马立文[1,2] 聂祚仁[1,2,4] ZHAO Linyan;LIU Yangsi;XI Xiaoli;MA Liwen;NIE Zuoren(Key Laboratory of Advanced Functional Materials,Ministry of Education,Faculty of Materials and Manufacturing,Beijing University of Technology,Beijing 100124,China;National Engineering Laboratory for Industrial Big-data Application Technology,Beijing University of Technology,Beijing 100124,China;Beijing GUYUE New Materials Research Institute,Beijing University of Technology,Beijing 100124,China;Collaborative Innovation Center of Capital Resource-Recycling Material Technology,Beijing University of Technology,Beijing 100124,China)

机构地区：[1]北京工业大学材料与制造学部新型功能材料教育部重点实验室,北京100124 [2]北京工业大学工业大数据应用技术国家工程实验室,北京100124 [3]北京工业大学北京古月新材料研究院,北京100124 [4]北京工业大学首都资源循环材料技术省部共建协同创新中心,北京100124

出　　处：《无机材料学报》2021年第11期1125-1136,共12页Journal of Inorganic Materials

基　　金：国家重点研发项目(2018YFC1901700);国家自然科学基金(51621003,51702008);北京自然科学基金(2202010)。

摘　　要：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。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.

关 键 词：纳米氧化钨 第一性原理 模拟计算 电子结构 综述 

分 类 号：TB34[一般工业技术—材料科学与工程]