Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

2009 ◽  
Vol 130 (1) ◽  
pp. 014702 ◽  
Author(s):  
Jacek C. Wojdeł ◽  
Ibério de P. R. Moreira ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Prussian Blue ◽  
Density Functional ◽  
Spin Crossover ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Prussian Blue Analog

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Function Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Coupling Constants ◽  
Spin Projection ◽  
Coupling Constant ◽  
Projection Model ◽  
Functional Theory

This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the Approximate Projection model. Results show that improvements using the Approximate Projection model range from modest to significant. This study demonstrates that, at least for the class of systems examined here, spin-projection generally improves the quality of density functional theory calculations of J-coupling constants and spin crossover gaps. Furthermore, it is shown that spin-projection can be important for both geometry optimization and energy evaluations. The Approximate Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.

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