Long-range contributions to the total energy of an impurity in an extended substrate

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 3, 2003, Pages

  Menchini, C ^a   Brivio, G P ^a   Trioni, M I ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

MANGANESE; SODIUM;

ACCURACY; ANALYTIC METHOD; ARTICLE; CALCULATION; DENSITY; ELECTRICITY; ENERGY; MOLECULAR INTERACTION; THEORETICAL MODEL;

EID: 0037438211     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.035408     Document Type: Article

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27. We performed the LDA calculation of the isolated atom energy (formula presented) with the same muffin tin radius used for the interacting impurity system. While this choice does not provide the best attainable value of (formula presented) it allows for a compensation of the errors in the core level energy evaluation when computing (formula presented) The jellium vacancy energy (formula presented) is calculated with respect to the ideal jellium with optimized parameters. On the one hand, with this choice of the energy reference system, the quantity (formula presented) represents the energy required to introduce an atom in a substrate vacancy. On the other hand, such energy difference retains a variational nature because (formula presented) and (formula presented) are fixed additive constants.
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