34 citations · 38 across the 4 of their papers we have counts for
12 papers · 1 filter
Photocatalytic water oxidation on SrTiO [001] surfaces
Vidushi Sharma, Benjamin Bein, Amanda Lai +4
SrTiO is a highly efficient photocatalyst for the overall water splitting reaction under UV irradiation. However, an atomic-level understanding of the active surface sites resp…
Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from magnetic models
Danis I. Badrtdinov, Alexander Hampel, Cyrus E. Dreyer
We use density-functional theory calculations to explore the magnetic properties of perovskite rare-earth nickelates, NiO, by constructing microscopic magnetic mod…
Nonrad: Computing Nonradiative Capture Coefficients from First Principles
Mark E. Turiansky, Audrius Alkauskas, Manuel Engel +5
Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonr…
First-principles study of the electronic, magnetic, and crystal structure of perovskite molybdates
Jeremy Lee-Hand, Alexander Hampel, Cyrus E. Dreyer
The molybdate oxides SrMoO, PbMoO, and LaMoO are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity be…
Radiative capture rates at deep defects from electronic structure calculations
Cyrus E. Dreyer, Audrius Alkauskas, John L. Lyons +1
We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattic…
Long-range quadrupole electron-phonon interaction from first principles
Jinsoo Park, Jin-Jian Zhou, Vatsal A. Jhalani +2
Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. Th…