Core-level shifts from density-functional computations

1993 ◽  
Vol 47 (19) ◽  
pp. 12992-12994 ◽  
Author(s):  
Luca Pedocchi ◽  
Nino Russo ◽  
Dennis R. Salahub
Keyword(s):  
Density Functional ◽  
Core Level ◽  
Level Shifts ◽  
Density Functional Computations

ENHANCED SCREENING OF CORE HOLES AT TRANSITION-METAL SURFACES

1995 ◽  
Vol 02 (02) ◽  
pp. 197-201 ◽  
Author(s):  
M. METHFESSEL ◽  
D. HENNIG ◽  
M. SCHEFFLER
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Core Level ◽  
Level Shift ◽  
Core Hole ◽  
Initial State ◽  
Functional Theory ◽  
Level Shifts

Ab initio calculations based on density-functional theory were used to obtain surface core-level shifts for the 4d transition metals and silver in the initial-state model and in the full-impurity formulation, giving an unambiguous separation into initial state and screening terms. This shows that the screening of the core hole is substantially better at the surface than in the bulk for a transition metal. For Ag, an opposite and even larger effect is found, showing the central role of d-electron screening in the surface core-level shift of the transition metals.

Ab Initio Core-Level Shifts in Metallic Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Vincenzo Fiorentini ◽  
Michael Methfessel ◽  
Sabrina Oppo
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Core Level ◽  
Alloy Formation ◽  
Core Hole ◽  
Final State ◽  
Density Response ◽  
Ordered Intermetallic ◽  
Level Shifts

AbstractCore-level shifts and core-hole screening effects in alloy formation are studied ab initio by constrainedl-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are essential to account for the experimental Mg 1s shift, while they are negligible for Au 4f. We explain the differences in the screening by analyzing the calculated charge density response to the core hole perturbation.

Core-level shifts in complex metallic systems from first principle

2006 ◽  
Vol 243 (11) ◽  
pp. 2447-2464 ◽  
Author(s):  
Weine Olovsson ◽  
Christian Göransson ◽  
Tobias Marten ◽  
Igor A. Abrikosov
Keyword(s):  
Core Level ◽  
First Principle ◽  
Level Shifts ◽  
Metallic Systems
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