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Density Functional Pseudopotential Calculation of the Cohesive Properties of Disordered Solid Alloys of Alkaline‐Earth Metals. Influence of the Ionic Pseudopotential
Author(s) -
González D. J.,
Zapata C. M.,
Alonso J. A.
Publication year - 1985
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221290205
Subject(s) - pseudopotential , alkaline earth metal , ionic bonding , condensed matter physics , compressibility , materials science , density functional theory , core (optical fiber) , thermodynamics , ion , chemistry , metal , physics , computational chemistry , metallurgy , quantum mechanics , composite material
A density functional pseudopotential method is used to calculate the compressibility of alkaline‐earth metals and the cohesive properties of disordered solid binary alloys formed between those metals. Two pseudopotentials are used, namely, the empty‐core model potential and Shaw's pseudopotential. It is found that the results are very similar, although the empty‐core model potential leads to slightly better predictions in comparison with experiment.