.png){kind=icon}
Return
Single-site DFT
.png){kind=icon}
OA
AI
DOI：10.1103/PhysRevResearch.6.033122.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO2) 2 ) using an unconventional set of bond-centered orbitals as the basis of the correlated subspace. VO2 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 VO2 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 VO2 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 VO2 2 and suggests possible future extensions to other similar materials hosting molecular-orbital-like states.
Keywords:
METAL-INSULATOR-TRANSITION
MOTT-HUBBARD
VO2
PEIERLS
VIEW
Journal
IF:
4.2
Papers:
7.6K
Citations:
2.7W
Organization
Cited Papers
Correlation effects in p-electron magnets: Electronic structure of RbO2 from first principles.png)
PHYSICAL REVIEW B
OAAI
PHYSICAL REVIEW BIF3.7
OAAIShareSaveShareSaveSynaptophysin and postsynaptic density protein 95 in the human prefrontal cortex from mid-gestation into early adulthoodNeuroscienceOAAI
NeuroscienceIF0
OAAIShareSaveResolving the VO2 controversy: Mott mechanism dominates the insulator-to-metal transitionPHYSICAL REVIEW BOAAI
PHYSICAL REVIEW BIF3.7
OAAIShareSaveShareSaveShareSaveQUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materialsOAAI
OAAIShareSave
View more