Ordering trends in transition metal alloys from tight-binding electronic structure calculations

2011 ◽  
Vol 84 (18) ◽  
Author(s):  
J. H. Los ◽  
C. Mottet ◽  
G. Tréglia ◽  
C. Goyhenex
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Metal Alloys ◽  
Transition Metal Alloys ◽  
Structure Calculations

The Origin of Poorly Conditioned Susceptibility Matrix Within Inverse Cvm Algorithm in the Case of PD3V: A Comparison to the Case of NI3V.

1990 ◽  
Vol 186 ◽  
Author(s):  
Francine Solal ◽  
Alphonse Finel
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Statistical Model ◽  
Phase Diagrams ◽  
Electronic Structure Calculations ◽  
Metal Alloys ◽  
Transition Metal Alloys ◽  
Model Based ◽  
Pairwise Interactions ◽  
Structure Calculations

Transition metal alloys are interesting in order to test statistical model based on the Ising Hamiltonian to describe order-disorder phenomena. In the case of such alloys electronic structure calculations all agree that short-ranged pairwise interactions are sufficient to account for phase diagrams and order-disorder properties in general.

scholarly journals Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls

2020 ◽  
Vol 22 (2) ◽  
pp. 781-798 ◽  
Author(s):  
Elliot Rossomme ◽  
Christianna N. Lininger ◽  
Alexis T. Bell ◽  
Teresa Head-Gordon ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Driving Forces ◽  
Metal Carbonyl ◽  
Electronic Structure Calculations ◽  
Frequency Shifts ◽  
Structure Calculations

Our direct DFT decomposition of CO frequency shifts updates the paradigm for metal carbonyl binding.

Electronic structure of MnSi0.7Al1.3 and related transition metal alloys with the TiSi2 structure

2001 ◽  
Vol 317-318 ◽  
pp. 327-330 ◽  
Author(s):  
P. Pécheur ◽  
J. Tobola ◽  
H. Kenzari ◽  
B. Malaman ◽  
R. Welter
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Alloys ◽  
Transition Metal Alloys
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