Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
arxiv(2024)
摘要
We present a combined density-functional theory and single-site dynamical
mean-field theory (DMFT) study of vanadium dioxide (VO_2) using an
unconventional set of bond-centered orbitals as the basis of the correlated
subspace. VO_2 is a prototypical material undergoing a metal-insulator
transition (MIT), hosting both intriguing physical phenomena and the potential
for industrial applications. With our choice of correlated subspace basis, we
investigate the interplay of structural dimerization and electronic
correlations in VO_2 in a computationally cheaper way compared to other
state-of-the-art methods such as cluster DMFT. Our approach allows us to treat
the rutile and M1 monoclinic VO_2 phases on an equal footing and to vary the
dimerizing distortion continuously, exploring the energetics of the transition
between the two phases. The choice of basis presented in this work hence offers
a complementary view on the long-standing discussion of the MIT in VO_2 and
suggests possible future extensions to other similar materials hosting
molecular-orbital-like states.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要