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- W2024531441 abstract "From a careful analysis of the energy expression of the second-order pseudopotential theory, the reason for the breakdown of the consistency condition is pointed out. The problem is resolved by introducing the concept of local volume strain which introduces some modifications in the dynamical matrix and leads to the equality of static and dynamic elastic constants. A unified study of the alkali metals with the Heine-Abarenkov model pseudopotential in conjunction with Taylor's dielectric function, and taking proper care of the consistency condition, yields satisfactory results for both the static and dynamic properties of these metals. One interesting feature of the present investigation is that the theory satisfying the consistency condition reproduces the crossing of the longitudinal and transverse branches in the (100) direction for Li, while reproducing the normal behaviour for the dispersion curve of other metals. Aus einer sorgfältigen Analyse des Energieausdruckes der Pseudopotentialtheorie zweiter Ordnung wird der Grund für das Versagen der Konsistenzbedingungen dargelegt. Das Problem wird durch Einührung des Konzepts der lokalen Volumenverzerrung gelöst, das einige Modifikationen in die dynamische Matrix einbringt und zur Gleichheit der statischen und dynamischen elastischen Konstanten führt. Eine zusammenfassende Untersuchung der Alkalimetalle mit dem Heine-Abarenkov-Modell-Pseudopotential in Verbindung mit der Dielektrizitätsfunktion vom Taylor unter sorgfältiger Beachtung der Konsistenzbedingung liefert befriedigende Ergebnisse sowohl für die statischen als auch dynamischen Eigenschaften dieser Metalle. Ein interessantes Merkmal der Untersuchung ist, daß die die Konsistenzbedingung befriedigende Theorie das Überschneiden des longitudinalen und transversalen Zweiges in der (100)-Richtung für Li wiedergibt, während es das normale Verhalten für die Dispersionskurve der anderen Metalle reproduziert." @default.
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- W2024531441 date "1983-02-01" @default.
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- W2024531441 title "Consistency condition in the energy expression of the pseudopotential theory of metals and unified study of alkali metals" @default.
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