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- W2000887050 abstract "Ground state structural properties (equilibrium lattice constant, bulk modulus and its pressure derivative) of aluminum are obtained using an ab-initio selfconsistent calculation of pressures and total energies. First principles non-local pseudopotentials and Wigner's interpolation formula for exchange and correlation are used within the local density functional formalism. Values obtained are in good agreement (errors less than 6%) with experimental ones. These results are obtained for the first time for Al from a direct first principles pseudopotential calculation of pressure–volume relation. A comparison is made with results from alternative schemes. Die strukturellen Eigenschaften des Grundzustandes (Gleichgewichtsgitterkonstante, Elastizitätsmodul und seine Druckableitung) von Aluminium werden mit einer selbstkonsistenten ab-initio-Berechnung der Drücke und Gesamtenergien erhalten. Nichtlokale „first principles”︁-Pseudo-potentiale und die Wignersche Interpolationsformel für Austausch und Korrelation werden im Rahmen des lokalen Dichtefunktional-Formalismus benutzt. Die erhaltenen Werte sind in guter Übereinstimmung (Fehler kleiner als 6%) mit den experimentellen Daten. Diese Ergebnisse werden erstmalig für Al aus einer direkten „first principles”︁-Pseudopotentialberechnung der Druck–Volumen-Beziehung erhalten. Es wird ein Vergleich mit Ergebnissen von Alternativmodellen durchgeführt." @default.
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- W2000887050 date "1987-08-01" @default.
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- W2000887050 title "First Principles Prediction of Static Structural Properties of Aluminum from Pressures and Total Energies" @default.
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- W2000887050 doi "https://doi.org/10.1002/pssb.2221420203" @default.
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