TY - JOUR
T1 - Self-trapped excitons in quartz
AU - Song, Jakyoung
AU - Jónsson, Hannes
AU - Corrales, L. René
N1 - Funding Information: The DFT calculations have been performed using the ab initio total energy and molecular dynamics program VASP (Vienna ab-initio simulation program) developed at the Institut für Theoretische Physik of the Technische Universität Wien [19] . This work was supported by (J.S.) the Environmental Management Science Program, Office of Environmental Management, US Department of Energy, and (L.R.C.) the Division of Chemical Sciences, Office of Basic Energy Sciences, Department of Energy. The calculations were carried out on a parallel IBM-SP computer at the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy, Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Pacific Northwest Laboratory is operated for the Department of Energy by Battelle.
PY - 2000/5/2
Y1 - 2000/5/2
N2 - Triplet-state electronic excitations in quartz were studied using density functional theory (DFT). By using periodic boundary conditions, the lattice response and electronic structure relaxations can be determined in the bulk. Several self-trapped exciton (STE) states have been discovered, in addition to the oxygen-distorted state, which was originally predicted 10 years ago. One of these states is a silicon-distorted state that lies energetically close to the oxygen-distorted state. The results reveal that these two major STE states are likely responsible for two distinct luminescence bands. The luminescence energies for STE states of impurities and intrinsic defects were also determined.
AB - Triplet-state electronic excitations in quartz were studied using density functional theory (DFT). By using periodic boundary conditions, the lattice response and electronic structure relaxations can be determined in the bulk. Several self-trapped exciton (STE) states have been discovered, in addition to the oxygen-distorted state, which was originally predicted 10 years ago. One of these states is a silicon-distorted state that lies energetically close to the oxygen-distorted state. The results reveal that these two major STE states are likely responsible for two distinct luminescence bands. The luminescence energies for STE states of impurities and intrinsic defects were also determined.
UR - https://www.scopus.com/pages/publications/0038341050
U2 - 10.1016/S0168-583X(99)00785-5
DO - 10.1016/S0168-583X(99)00785-5
M3 - Conference article
SN - 0168-583X
VL - 166
SP - 451
EP - 458
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
T2 - 10th International Conference on Radiation Effects in Insulators
Y2 - 18 July 1999 through 23 July 1999
ER -