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Theory and computation of Hall scattering factor in graphene
Francesco Macheda, Samuel Poncé, Feliciano Giustino +1
The Hall scattering factor, , is a key quantity for establishing carrier concentration and drift mobility from Hall measurements; in experiments it is usually assumed to be 1. I…
Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors
Chelsea Q. Xia, Jiali Peng, Samuel Poncé +11
Semiconducting polycrystalline thin films are cheap to produce and can be deposited on flexible substrates, yet high-performance electronic devices usually utilize single-crystal s…
Superconducting properties of MoTe from the anisotropic Migdal-Eliashberg theory
Hari Paudyal, Samuel Poncé, Feliciano Giustino +1
Molybdenum ditelluride (MoTe) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. We invest…
First-principles study of electron transport in ScN
Sai Mu, Andrew J. E. Rowberg, Joshua Leveillee +2
We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band…
First-principles predictions of Hall and drift mobilities in semiconductors
Samuel Ponce, Francesco Macheda, Elena Roxana Margine +3
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remain…
Multi-phonon diffuse scattering in solids from first-principles: Application to layered crystals and 2D materials
Marios Zacharias, Hélène Seiler, Fabio Caruso +4
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full mome…