How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?

2001 ◽  
Vol 105 (13) ◽  
pp. 2936-2941 ◽  
Author(s):  
Benjamin J. Lynch ◽  
Donald G. Truhlar
Keyword(s):  
Transition State ◽  
Density Functional ◽  
Barrier Heights ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Hybrid Density Functional

CHARGE AND SPIN ORDERING IN Na0.5CoO2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY

2006 ◽  
Vol 05 (spec01) ◽  
pp. 515-522
Author(s):  
ZHAOYING CHEN ◽  
HONGJUN XIANG ◽  
ZHENYU LI ◽  
JINLONG YANG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Methods ◽  
Spin Ordering ◽  
Functional Methods ◽  
A Charge ◽  
Hybrid Density Functional

The electronic and magnetic properties of Na 0.5 CoO 2 are studied within the hybrid density functional methods. A charge-ordered antiferromagnetic insulating state is unambiguously identified as the ground state of Na 0.5 CoO 2. The electronic structures of the ground state are very similar to our previous GGA + U (U = 4 eV ) results, except for the large band gap discrepancy. Our results suggest that the hybrid density functional methods capture the main physics of the strong correlation in Na x CoO 2 system.

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