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Physics of acceptors in GaN: Koopmans tuned HSE hybrid functional calculations and experiment
Denis O. Demchenko, Mykhailo Vorobiov, Oleksandr Andrieiev +3
The Heyd-Scuseria-Ernzerhof (HSE) hybrid functional has become a widely used tool for theoretical calculations of point defects in semiconductors. It generally offers a satisfactor…
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart +11
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastabl…
Localized Electron States Near a Metal-Semiconductor Nanocontact
Denis O. Demchenko, Lin-Wang Wang
The electronic structure of nanowires in contact with metallic electrodes of experimentally relevant sizes is calculated by incorporating the electrostatic polarization potential i…
Optical transitions and nature of Stokes shift in spherical CdS quantum dots
D. O. Demchenko, Lin-Wang Wang
We study the structure of the energy spectra along with the character of the states participating in optical transitions in colloidal CdS quantum dots (QDs) using the {\sl ab initi…
Electronic Structure of Transition-Metal Dicyanamides Me[N(CN)] (Me = Mn, Fe, Co, Ni, Cu)
D. O. Demchenko, Amy Y. Liu, E. Z. Kurmaev +7
The electronic structure of Me[N(CN)] (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectr…
Electron Spin Polarization in Resonant Interband Tunneling Devices
A. G. Petukhov, D. O. Demchenko, A. N. Chantis
We study spin-dependent interband resonant tunneling in double-barrier InAs/AlSb/ GaMnSb heterostructures. We demonstrate that these structures can be used as spin filters utilizin…