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Effect of High Pressure on the Electronic Density of States of Aluminium
Author(s) -
Schlüter M.
Publication year - 1971
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.2220430115
Subject(s) - brillouin zone , wedge (geometry) , spherical harmonics , aluminium , harmonics , fourier transform , wave function , physics , electronic band structure , mathematical analysis , geometry , condensed matter physics , atomic physics , mathematics , quantum mechanics , optics , chemistry , voltage , organic chemistry
A generalized Wigner‐Seitz method is applied to the band structure of aluminium. The calculation is based on a muffin‐tin potential derived from the electronic density of the free atomic states normalized with respect to the volume of the Wigner‐Seitz cell. Because of the spherical symmetry of the potential the wave function can be expanded in terms of spherical harmonics. Their number has to be limited to 12 according to the number of central points of the 12 rhombohedrons constituting the Wigner‐Seitz surface. The method provides E(k ) in any direction of the Brillouin zone (BZ). For reasons of saving computer time E(k ) is computed for each band at 300 points of the irreducible wedge of the BZ and properly fitted to a Fourier expansion of 10 terms. By means of this expansion E(k ) is easily obtained at 5 × 10 5 k ‐points. The density of states and its variation under pressure can be computed then by simply ordering those 5 × 10 5 E ‐values of each band into a sequence of energy intervals of 0.01 Ryd width, by counting their number in each of those and finally summing up the contributions of all bands.