450 citations · 3.7k across the 34 of their papers we have counts for
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Polaron Self-Trapping Rates from First Principles
Mark E. Turiansky, Joel B. Varley, Audrius Alkauskas +1
Polaron formation, also known as self-trapping, is a process akin to nonradiative carrier capture at point defects or impurities. In this work, we develop the formalism to determin…
Charge state equilibration of nitrogen-vacancy center ensembles in diamond: The role of electron tunneling
Audrius Alkauskas, Chris G. Van de Walle, Lukas Razinkovas +1
The charge state stability of nitrogen-vacancy (NV) centers critically affects their application as quantum sensors and qubits. Understanding charge state conversion and equilibrat…
Optical lineshapes of the C-center in silicon from ab initio calculations: Interplay of localized modes and bulk phonons
Rokas Silkinis, Marek Maciaszek, Vytautas Žalandauskas +4
In this work, we present a first-principles density functional theory (DFT) computational investigation of the luminescence and absorption lineshapes associated with the neutral ca…
Optical lineshapes for orbital singlet to doublet transitions in a dynamical Jahn-Teller system: the NiV center in diamond
Rokas Silkinis, Vytautas Žalandauskas, Gergő Thiering +4
We apply density functional theory to investigate interactions between electronic and vibrational states in crystal defects with multi-mode dynamical Jahn-Teller (JT) systems. Our…
Trap-Assisted Auger-Meitner Recombination from First Principles
Fangzhou Zhao, Mark E. Turiansky, Audrius Alkauskas +1
Trap-assisted nonradiative recombination is known to limit the efficiency of optoelectronic devices, but the conventional multi-phonon emission (MPE) process fails to explain the o…
Thermodynamics of carbon point defects in hexagonal boron nitride
Marek Maciaszek, Lukas Razinkovas, Audrius Alkauskas
We present a first-principles computational study of the thermodynamics of carbon defects in hexagonal boron nitride (hBN). The defects considered are carbon monomers, dimers, trim…