Electrons in feldspar I: on the wavefunction of electrons trapped at simple lattice defects

Date

2002-04-01

Author

POOLTON, NRJ
Wallinga, J
MURRAY, AS
Bulur, Enver
Botter-Jensen, L

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

15
views

0
downloads

The purpose of this article is to make an initial consideration of the physical properties of electrons trapped at classic hydrogenic lattice defects in feldspar. We are particularly interested to determine the radial extent of the electron wavefunctions in the ground and excited states. It is shown that for NaAlSi3O8, the ground-state wavefunction is expected to be confined well within a single lattice unit cell, but the first excited state is far more extensive. being spread over several unit cells. This aspect is of direct relevance to understanding the nature of various luminescence processes in the materials. Under low-energy optical stimulation (hnu similar to 1.4 eV), luminescence can be a competitive process between direct electron-hole tunnelling recombination (with the charge still trapped at the defect sites), and free-to-bound recombination (after the excited state electron accesses the conduction band). We show that analysis of the thermal behaviour of the luminescence can be used to separate the two processes.

Subject Keywords

Feldspar, Luminescence, Defects, Wavefunction, Effective mass

URI

https://hdl.handle.net/11511/43005

Journal

PHYSICS AND CHEMISTRY OF MINERALS

DOI

https://doi.org/10.1007/s00269-001-0217-3

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces Barinov, Alexei; Toffoli, Hande; Fabris, Stefano; Gregoratti, Luca; Aballe, Lucia; Dudin, Pavel; Baroni, Stefano; Kiskinova, Maya (American Physical Society (APS), 2007-07-01) The diffusion mechanism of indium atoms along multiwalled carbon nanotubes is studied by means of photoemission spectromicroscopy and density functional theory calculations. The unusually high activation temperature for diffusion (approximate to 700 K), the complex C 1s and In 3d(5/2) spectra, and the calculated adsorption energies and diffusion barriers suggest that the indium transport is controlled by the concentration of defects in the C network and proceeds via hopping of indium adatoms between C vacan...
Electronic properties of a large quantum dot at a finite temperature Gulveren, B; Atav, U; Tomak, Mehmet (Elsevier BV, 2005-09-01) The physical properties of a two-dimensional parabolic quantum dot composed of large number of interacting electrons are numerically determined by the Thomas Fermi (TF) method at a finite temperature. Analytical solutions are given for zero temperature for comparative purposes. The exact solution of the TF equation is obtained for the non-interacting system at finite temperatures. The effect of the number of particles and temperature on the properties are investigated both for interacting and non-interactin...
Accurate formation energies of charged defects in solids: A systematic approach Vinichenko, Dmitry; Sensoy, Mehmet Gokhan; Friend, Cynthia M.; Kaxiras, Efthimios (2017-06-30) Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an important tool for computing defect formation energies and for studying the microscopic environment of the defect. The main problem associated with the widely used supercell method in these calculations is the error in the electrostatic energy, which is especially pronou...
Novel RDX-Based Cage and Cage-Like Nitramines Türker, Burhan Lemi; Bayar, Caglar Celik; Turhan, Hamza (Informa UK Limited, 2013-10-01) 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX)-based cage and cage-like nitramines in which two RDX molecules are linked to each other via three and two carbon atoms, respectively, have been investigated computationally using density functional theory (DFT) at a B3LYP/6-31G(d,p) theoretical level. The study focused on finding out how the quantum chemical and detonation properties of RDX change if two RDX molecules come together and form these structures. Both considered nitramines exhibited higher heats of for...
Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations Wade, Abdou-Ciss; Lizzit, Silvano; Petaccia, Luca; Goldoni, Andrea; Diop, Djibril; Toffoli, Hande; Fabris, Stefano; Baroni, Stefano (AIP Publishing, 2010-06-01) The electronic structure of single and multiple layers of C-60 molecules deposited on a Rh(100) surface is investigated by means of valence photoemission spectroscopy and density functional theory calculations. The binding of the fullerene monolayer to the metal surface yields the appearance of a new state in the valence band spectrum crossing the Fermi level. Insight into the metallization of the metal/fullerene interface is provided by the calculated electronic structure that allows us to correlate the me...

Citation Formats

N. POOLTON, J. Wallinga, A. MURRAY, E. Bulur, and L. Botter-Jensen, “Electrons in feldspar I: on the wavefunction of electrons trapped at simple lattice defects,” PHYSICS AND CHEMISTRY OF MINERALS, pp. 210–216, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/43005.