Towards a unified first-principles-based description of VO2 using DFT+DMFT wi...

<p>We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide...我们开展了一项结合密度泛函理论（density-functional theory, DFT）与动力学平均场理论（dynamical mean-field theory, DMFT）的研究，针对金红石基二氧化钒的完整结构相空间展开系统探究……