34 citations · 38 across the 6 of their papers we have counts for
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Correlation-Induced Octahedral Rotations in SrMoO
Alexander Hampel, Jeremy Lee-Hand, Antoine Georges +1
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-ini…
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…
Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
Vatsal A. Jhalani, Jin-Jian Zhou, Jinsoo Park +2
First-principles calculations of -ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) -p…