论文标题
VO2的空间非均匀金属化：TDDFT+DMFT分析
Spatially non-homogeneous metallization of VO2: a TDDFT+DMFT analysis
论文作者
论文摘要
我们提供了有关基于时间依赖性密度功能官能理论和动力学均值场理论（DMFT-TDDFT）的批量vo2绝缘M1阶段超快M1阶段超快M1阶段超快的洞察细节的见解。我们发现，该系统最初是沿钒二聚体链（CR轴）优先将金属化金属的，随后CR延长的金属气泡的生长。此外，我们将绝缘阶段的分解跟踪到两种类型的氧原子，这是由钒二聚化导致的，这些原子在氧气原子链中产生了异常的电荷密度调制，其电荷转移到二聚体间距离上。这些结果与实验数据达成了定性一致，并阐明了价电荷和晶格结构之间的相互作用及其在强相关绝缘子的超快响应中的作用。
We provide insights into the atomistic details of the ultrafast spatially-resolved breakdown of the insulating M1 phase in bulk VO2 employing an ab initio technique based on time-dependent density-functional theory and dynamical mean-field theory (DMFT-TDDFT). We find that the system is initially metallized preferentially along the vanadium-dimer chains (CR axis), with a subsequent growth of CR-elongated metallic bubbles. Moreover, we trace the breakdown of the insulating phase to two types of oxygen atoms, resulting from vanadium dimerization, which produce an unusual charge-density modulation in the oxygen-atom chains with significant charge transfer to the inter-dimer distance. These results are in qualitative agreement with experimental data and shed light on the interplay between valence charge and lattice structure and its role in the ultrafast response of strongly correlated insulators.
