VO₂具有“半导体—金属”相变特性，能够随温度变化自动调节近红外光透射率和电阻，在热开关、光学传感器、信息存储器件、智能窗以及非制冷焦平面探测器等方面具有广阔的应用前景，是一种备受关注的热致变色材料。首先，通过简要介绍VO2基本物理化学性质及相变原理的实验研究现状，着重综述了基于密度泛函理论的第一性原理计算在VO2相变机制研究中的最新进展，即VO₂的相变是Peierls和Mott相变机理相耦合的结果。其次，围绕能带调控，分金属元素和非金属元素两大类，综述了第一性原理计算在VO2掺杂改性中的应用。再次，指出了当前研究中存在的争议，即不同第一性原理计算方法得到的计算结果差别很大，因此在选择计算方法的类型时需要十分谨慎。最后展望了第一性原理计算在VO2材料研究中的应用前景。

VO₂, which undergoes semiconducting-metallic phase transition, is a promising thermochromic material that can intelligently control the transmittance of sunlight in the near-infrared region in response to ambient temperature changes. This characteristic makes VO₂ valuable for applications to thermal switches, optical sensors, information storage devices, smart windows and uncooled focal plane detectors. In the present review, we firstly introduced the physical and chemical property and the present experimental investigations of VO₂ briefly. And then we discussed in detail on the research progress in the first-principles calculations
of the phase transition mechanism of VO₂, and indicated that a coupling of Mott transition and Peierls transition may exist in the VO₂ phase transition. After that, we discussed the application of first-principles calculations in the study of modification of VO₂ through doping of either metallic or nonmetallic elements. Moreover, we pointed out the great conflicts of calculation results from different calculation methods, and more cautious should be paid when dealing with these issues. Finally, a prediction of the developing trends of first-principles calculations in the study of VO₂ was summarized.