Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals

2012 ◽  
Vol 137 (11) ◽  
pp. 114107 ◽  
Author(s):  
D. Bovi ◽  
L. Guidoni
Keyword(s):  
Magnetic Coupling ◽  
Vibrational Frequencies ◽  
Coupling Constants ◽  
Broken Symmetry ◽  
Symmetry Approach ◽  
Hybrid Functionals ◽  
Broken Symmetry Approach

Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

1997 ◽  
Vol 101 (42) ◽  
pp. 7860-7866 ◽  
Author(s):  
R. Caballol ◽  
O. Castell ◽  
F. Illas ◽  
I. de P. R. Moreira ◽  
J. P. Malrieu
Keyword(s):  
Magnetic Coupling ◽  
Broken Symmetry ◽  
Symmetry Approach ◽  
Broken Symmetry Approach

d-band excitations in II-VI semiconductors: A broken-symmetry approach to the core hole

1995 ◽  
Vol 52 (19) ◽  
pp. 13975-13982 ◽  
Author(s):  
S. B. Zhang ◽  
S.-H. Wei ◽  
Alex Zunger
Keyword(s):  
Broken Symmetry ◽  
Core Hole ◽  
The Core ◽  
Symmetry Approach ◽  
Broken Symmetry Approach

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 .

Resonating broken-symmetry approach to biradicals and polyradicals

2006 ◽  
Vol 106 (15) ◽  
pp. 3303-3311 ◽  
Author(s):  
R. Takeda ◽  
S. Yamanaka ◽  
K. Yamaguchi
Keyword(s):  
Broken Symmetry ◽  
Symmetry Approach ◽  
Broken Symmetry Approach
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