Cristiana Di Valentin and Gianfranco Pacchioni 2009 Modelling Simul. Mater. Sci. Eng. 17 084005 doi:10.1088/0965-0393/17/8/084005
g-tensor and hyperfine splitting of 
, 
, 
defect centers in KCl from DFT calculations
Cristiana Di Valentin and Gianfranco Pacchioni1
Show affiliationsWe have studied the electron paramagnetic resonance (EPR) properties of a classical group of paramagnetic centers in solid KCl, the H center (a trapped species) and the analogous and centers. The calculations have been performed at the density functional theory level using pure and hybrid exchange-correlation functionals in combination with cluster models embedded in point charges. The attention has been focused on the reproduction of key EPR parameters such as the g- and the A-tensors. The A-tensor is satisfactorily reproduced for all three species. The g-tensor is well described in the case of the H center, while large deviations are found for the and trapped radicals. The different behavior is rationalized in terms of different symmetries of the singly occupied molecular orbitals, σ in and π in and .
- PACS
-
76.30.Mi Color centers and other defects
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
71.70.Jp Nuclear states and interactions
71.18.+y Fermi surface: calculations and measurements; effective mass, g factor
71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons
- Subjects
- Dates
-
Issue 8 (December 2009)
Received 1 July 2009, in final form 8 September 2009
Published 23 November 2009
-
g-tensor and hyperfine splitting of , , defect centers in KCl from DFT calculations
Cristiana Di Valentin and Gianfranco Pacchioni 2009 Modelling Simul. Mater. Sci. Eng. 17 084005
-
Accurate prediction of defect properties in density functional supercell calculations
Stephan Lany and Alex Zunger 2009 Modelling Simul. Mater. Sci. Eng. 17 084002
-
Threshold ionization mass spectrometry in the presence of excited silane radicals
T Moiseev et al 2009 J. Phys. D: Appl. Phys. 42 072003
-
Target mass corrections
Ingo Schienbein et al 2008 J. Phys. G: Nucl. Part. Phys. 35 053101
-
Particle production azimuthal asymmetries in a clustering of color sources model
I Bautista et al 2010 J. Phys. G: Nucl. Part. Phys. 37 015103
-
Equilibrium reconstruction of plasma profiles based on soft x-ray imaging in DIII-D
J.P. Qian et al 2009 Nucl. Fusion 49 025003
-
On the spectrum of the Laplace operator of metric graphs attached at a vertex—spectral determinant approach
Christophe Texier 2008 J. Phys. A: Math. Theor. 41 085207
-
Structure and magnetic properties of Mn-doped ZnO thin films
Jun Zhang et al 2007 J. Phys.: Condens. Matter 19 036210
-
Three-step decay of the plasma density near the substrate in pulsed-dc magnetron sputtering discharge
J H In et al 2009 Plasma Sources Sci. Technol. 18 045029
-
Spatial coupling of particle and fluid models for streamers: where nonlocality matters
Chao Li et al 2008 J. Phys. D: Appl. Phys. 41 032005
Users also read
What's this?-
Shear response of the Σ11,
1 1 0
{1 3 1} symmetric tilt grain boundary studied by molecular dynamics
- Defect evolution and pore collapse in crystalline energetic materials
- Self-diffusion in MgO—a density functional study
