Assessment of the OLYP and O3LYP density functionals for first-row transition metals

2003 ◽  
Vol 24 (10) ◽  
pp. 1184-1191 ◽  
Author(s):  
Jon Baker ◽  
Peter Pulay
Keyword(s):  
Transition Metals ◽  
Density Functionals

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 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.

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

Precipitation in silicon: Microanalysis

1988 ◽  
Vol 46 ◽  
pp. 474-475
Author(s):  
R.W. Carpenter
Keyword(s):  
Transition Metals ◽  
Spatial Resolution ◽  
Thin Foil ◽  
Precipitation Reaction ◽  
High Current ◽  
Reaction Products ◽  
Carbon And Nitrogen ◽  
Dielectric Layers ◽  
Precipitation Processes ◽  
Areas Of Interest

Interest in precipitation processes in silicon appears to be centered on transition metals (for intrinsic and extrinsic gettering), and oxygen and carbon in thermally aged materials, and on oxygen, carbon, and nitrogen in ion implanted materials to form buried dielectric layers. A steadily increasing number of applications of microanalysis to these problems are appearing. but still far less than the number of imaging/diffraction investigations. Microanalysis applications appear to be paced by instrumentation development. The precipitation reaction products are small and the presence of carbon is often an important consideration. Small high current probes are important and cryogenic specimen holders are required for consistent suppression of contamination buildup on specimen areas of interest. Focussed probes useful for microanalysis should be in the range of 0.1 to 1nA, and estimates of spatial resolution to be expected for thin foil specimens can be made from the curves shown in Fig. 1.

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