Premium
Self‐Consistent MAPW Calculation with a Warped Muffin‐Tin Potential. II. The Electronic Structure of Li and Its Pressure Dependence
Author(s) -
Bross H.,
Stryczek R.
Publication year - 1987
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.2221440226
Subject(s) - formalism (music) , condensed matter physics , tin , conduction band , electronic band structure , electronic structure , melting point , fermi level , physics , thermodynamics , fermi energy , lattice (music) , self consistent , materials science , chemistry , quantum mechanics , electron , quantum electrodynamics , art , musical , acoustics , metallurgy , visual arts
The electronic structure of lithium is self‐consistently evaluated in the b.c.c. and f.c.c. phase on a wide range of the lattice parameter, using a formalism which allows the incorporation of the leading warped‐muffin‐tin correction. With increasing compression the band structure exhibits rather peculiar modifications. At high compression the conduction band has its lowest energy at the N‐point whereas the Γ‐point is shifted above the Fermi level. With this information the free‐energy per Wigner‐Seitz‐cell at zero‐temperature and the equation of state are straightforwardly derived. Using the Hedin‐Lundqvist expression for exchange and correlation the b.c.c. phase is found to be more stable for all pressures up to 2 × 10 11 Pa, contrary to recent investigations. However, a final conclusion about the stability of the phases is not possible as long as no similar investigations for the h.c.p. phase have been performed.