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5 papers · 1 filter
Non-perturbative approach for calculating the electrical conductivity of a liquid metal
Xiao-Wei Zhang, Haoran Chen, En-Ge Wang +2
We propose a non-perturbative approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electro…
Phonon-mediated exciton relaxation in two-dimensional semiconductors: selection rules and relaxation pathways
Xiao-Wei Zhang, Kaichen Xie, En-Ge Wang +2
Exciton-phonon coupling (ExPC) is crucial for energy relaxation in semiconductors, yet the first-principles calculation of such coupling remains challenging, especially for low-dim…
Measuring phonon dispersion at an interface
Ruishi Qi, Ruochen Shi, Yuanwei Sun +9
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role…
Microscopic kinetics pathway of salt crystallization in graphene nanocapillaries
Lifen Wang, Ji Chen, Stephen J. Cox +7
The fundamental understanding of crystallization, in terms of microscopic kinetic and thermodynamic details, remains a key challenge in the physical sciences. Here, by using in sit…
The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride
Tong Shen, Xiao-Wei Zhang, Honghui Shang +5
We report band diagram and optical absorption spectra of hexagonal boron nitride (-BN), focusing on unravelling how the completeness of basis set for calculat…