Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution

2006 ◽  
Vol 2 (4) ◽  
pp. 1085-1092 ◽  
Author(s):  
Keith W. Wiitala ◽  
Thomas R. Hoye ◽  
Christopher J. Cramer
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
Chloroform Solution ◽  
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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