scholarly journals Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations

2020 ◽  
Vol 153 (5) ◽  
pp. 054120 ◽  
Author(s):  
Grégoire David ◽  
Nicolas Ferré ◽  
Georges Trinquier ◽  
Jean-Paul Malrieu
Keyword(s):  
Spin Polarization ◽  
Broken Symmetry ◽  
Polarization Energy

MAGNETIC COUPLING CONSTANTS AND SPIN DENSITY DISTRIBUTIONS FOR CYANO-BRIDGED Gd(III)-Fe(III) AND Gd(III)-Cr(III) COMPOUNDS: BROKEN-SYMMETRY AND DENSITY FUNCTIONAL THEORY CALCULATIONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2538-2543 ◽  
Author(s):  
YI QUAN ZHANG ◽  
CHENG LIN LUO ◽  
ZHI YU
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Spin Polarization ◽  
Density Functional ◽  
Population Analysis ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Broken Symmetry ◽  
Functional Theory ◽  
Density Distributions

Magnetic coupling constants J for the complete structures of [ Gd(capro) 2( H 2 O )4 Cr(CN) 6]• H 2 O (capro represents caprolactam) (a) and trans-[ Fe(CN) 4(μ- CN )2 Gd ( H 2 O )4 (bpy) ]•4 H 2 O •1.5 bpy (b) have been calculated using hybrid density functional theory (DFT) B3LYP combined with a modified broken symmetry approach (BS). The calculated J value of -0.24 cm-1 for a is very close to the experimental -0.33 cm-1. They both show the antiferromagnetic interaction between Gd(III) and Cr(III) . For b, although the sign of the calculated J value of 4.24 cm-1 is different from that of the experimental -0.38 cm-1, the two values both show the weak magnetic coupling interaction between Gd(III) and Fe(III) . The spin density distributions are discussed on the basis of Mulliken population analysis. For complexes a and b, both transition metal ( Fe(III) or Cr(III) ) and rare earth Gd(III) display a spin polarization effect on the surrounding atoms, where a counteraction of the opposite polarization effects leads to a low spin density on the bridging ligand C1N1 . For the compounds Gd(III) - Cr(III) (a) and Gd(III) - Fe(III) (b) in the HS states, Cr(III) has stronger spin polarization influence on the bridging atoms than Fe(III) even causing the positive spin population on the bridging atom N1 .

Magnetic impurity states in simple metals: A study of the spin-polarization energy

1998 ◽  
Vol 58 (3) ◽  
pp. 1096-1099 ◽  
Author(s):  
Ph. Mavropoulos ◽  
N. Stefanou ◽  
N. Papanikolaou
Keyword(s):  
Spin Polarization ◽  
Magnetic Impurity ◽  
Impurity States ◽  
Polarization Energy

Broken symmetry and magnetoacoustic effects in ferroand antiferromagnetics

1983 ◽  
Vol 140 (7) ◽  
pp. 429 ◽  
Author(s):  
Evgenii A. Turov ◽  
Vladimir G. Shavrov
Keyword(s):  
Broken Symmetry

Properties of electrochemically generated primary cationradicals of phenyl- and 2-(4-tolyl)-1,3,4,7-tetramethylisoindoles

1980 ◽  
Vol 45 (6) ◽  
pp. 1669-1676 ◽  
Author(s):  
Pavel Kubáček
Keyword(s):  
Electrochemical Oxidation ◽  
Spin Polarization ◽  
High Spin ◽  
Epr Spectroscopy ◽  
Half Life ◽  
Electrochemical Behaviour ◽  
Epr Spectra ◽  
Electrochemical Generation ◽  
Splitting Constant ◽  
Reduced Temperature

The first step of electrochemical oxidation of 2-phenyl- and 2-(4-tolyl)-1,3,4,7-tetramethylisoindoles in anhydrous acetonitrile produces relatively stable cationradicals which have been studied by means of EPR spectroscopy using the method of internal electrochemical generation of radicals under reduced temperature. The same electrochemical behaviour of the both studied derivatives and identical EPR spectra of their cationradicals can be explained within the Huckel MO method. The largest contribution to the magnitude of splitting constant of nitrogen nucleus is due to π-σ-spin polarization of C-N bonds caused by high spin abundance of pz-AO of carbon atoms. Half-life of decomposition of the studied cationradicals is 4 min at -30°C.

Dynamical Nuclear Polarization

2018 ◽  
Author(s):  
M. M. Glazov
Keyword(s):  
Spin Polarization ◽  
Nuclear Spin ◽  
Nuclear Polarization ◽  
Magnetic Moments ◽  
Nonlinear Effects ◽  
Many Body ◽  
Nuclear Spin Polarization ◽  
Optical Resonances ◽  
Dynamical Nuclear Polarization ◽  
Temperature Concept

The transfer of nonequilibrium spin polarization between the electron and nuclear subsystems is studied in detail. Usually, a thermal orientation of nuclei in magnetic field is negligible due to their small magnetic moments, but if electron spins are optically oriented, efficient nuclear spin polarization can occur. The microscopic approach to the dynamical nuclear polarization effect based on the kinetic equation method, along with a phenomenological but very powerful description of dynamical nuclear polarization in terms of the nuclear spin temperature concept is given. In this way, one can account for the interaction between neighbouring nuclei without solving a complex many-body problem. The hyperfine interaction also induces the feedback of polarized nuclei on the electron spin system giving rise to a number of nonlinear effects: bistability of nuclear spin polarization and anomalous Hanle effect, dragging and locking of optical resonances in quantum dots. Theory is illustrated by experimental data on dynamical nuclear polarization.

Sign in / Sign up

Export Citation Format

Share Document