From the 4 of 78 papers with an AI index.
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5 papers · 1 filter
First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
Nick Pant, Sabyasachi Tiwari, Steven G. Louie +2
Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio met…
Theory of ab initio downfolding with arbitrary range electron-phonon coupling
Norm M. Tubman, Christopher J. N. Coveney, Chih-En Hsu +6
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, t…
Dynamic nanoscale spatial heterogeneity in a perovskite to brownmillerite topotactic phase transformation
Nicolò D'Anna, Erik S. Lamb, Robin Glefke +5
Phase transitions are omnipresent in modern condensed matter physics and its applications. In solids, first-order phase transformations typically occur by nucleation and growth und…
Radiative electronic bound states in the continuum from defects in semiconductors
Seong Yun Hong, Liang Z. Tan, Ki Hoon Lee +2
Continuum-buried defect states in semiconductors are generally expected to be optically inactive due to their strong coupling to continuum bands. Here, we show that such defects ca…
Tuning the low-energy band structure in twisted bilayer WSe2
T. -H. -Y. Vu, O. J. Clark, N. H. Jo +21
Tuning the electronic structures of two-dimensional (2D) material-based heterostructures is of crucial importance for their use in functional next-generation electronics. Here, thr…