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Augmented-Plane-Wave Calculation of the Total Energy, Bulk Modulus, and Band Structure of Compressed Aluminum

1970; American Physical Society; Volume: 2; Issue: 12 Linguagem: Inglês

10.1103/physrevb.2.4709

0556-2805

Marvin Ross, Keith Johnson,

Chemical and Physical Properties of Materials

This paper reports the results of self-consistent calculations on aluminum of the total energy, bulk modulus, and band structure by the augmented-plane-wave method. Using a Kohn-Sham free-electron exchange we calculate a 0\ifmmode^\circ\else\textdegree\fi{}K equilibrium volume 5.8% greater than observed and a compressibility too large by 16%. We find that a free-electron exchange factor of 0.713\ifmmode\pm\else\textpm\fi{}0.01 would predict the correct 0\ifmmode^\circ\else\textdegree\fi{}K equilibrium density.