Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

2013 ◽  
Vol 9 (3) ◽  
pp. 1631-1640 ◽  
Author(s):  
Patanachai Janthon ◽  
Sergey M. Kozlov ◽  
Francesc Viñes ◽  
Jumras Limtrakul ◽  
Francesc Illas
Keyword(s):  
Transition Metals ◽  
Density Functionals ◽  
Bulk Properties

scholarly journals Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

2014 ◽  
Vol 10 (9) ◽  
pp. 3832-3839 ◽  
Author(s):  
Patanachai Janthon ◽  
Sijie (Andy) Luo ◽  
Sergey M. Kozlov ◽  
Francesc Viñes ◽  
Jumras Limtrakul ◽  
...  
Keyword(s):  
Transition Metals ◽  
Density Functionals ◽  
Bulk Properties

scholarly journals Robustness of surface activity electronic structure-based descriptors of transition metals

2018 ◽  
Vol 20 (31) ◽  
pp. 20548-20554 ◽  
Author(s):  
Lorena Vega ◽  
Biel Martínez ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metals ◽  
Coordination Number ◽  
Surface Activity ◽  
Metal Surfaces ◽  
Surface States ◽  
Density Functionals ◽  
Direct Relation ◽  
Transition Metal Surfaces

The d-band centre comes back from the dead being the most consistent of the main electronic descriptors, due to its excellent transferability between five density functionals. The robustness previously observed for bulk is here evaluated for transition metal surfaces and if large surface states are not involved, a direct relation with the coordination number is disclosed.

van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces

2016 ◽  
Vol 18 (33) ◽  
pp. 23139-23146 ◽  
Author(s):  
Samira Dabaghmanesh ◽  
Erik C. Neyts ◽  
Bart Partoens
Keyword(s):  
Van Der Waals ◽  
Closed Shell ◽  
Accurate Description ◽  
Density Functionals ◽  
Dispersion Interactions ◽  
Bulk Properties

van der Waals treatment of the DFT functionals highlights the importance of the dispersion interactions for an accurate description of bulk properties and adsorption of open- and closed-shell molecules on sesquioxide surfaces.

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