|Author||Behringer, R. E.|
|Source||United States Department of Energy Office of Scientific and Technical Information|
|Subject Keyword||PHYSICS AND MATHEMATICS ♦ ATOMIC MODELS ♦ ATOMS ♦ CRYSTALS ♦ ENERGY LEVELS ♦ IONS ♦ LATTICES ♦ LITHIUM HYDRIDES ♦ METALS ♦ PRESSURE ♦ QUANTITATIVE ANALYSIS ♦ QUANTUM MECHANICS ♦ SPHERES ♦ TRANSIENTS ♦ WIGNER-SEITZ METHOD|
|Abstract||The dependence on lattice parameter, or pressure, of the energy gap between the last filled and first empty energy band in LiH is investigated. The crystalline potential is approximated by a Wigner-Seitz atomicspheres potential, corrected to account for the effects of overlapping spheres, and the wave functions are Expanded in symmetrized plane waves. In addition the effect of varying the relative size of the lithium and hydrogen ion spheres is considered. The energy levels at the top of the filled band and the bottom of the empty band are determined at several values of the lattice parameter, using 6, 7, 8, 9, and 10 symmetrized plane waves. The problem of convergence is examined. The model predicts that transition to the metallic state should occur at a pressure of about 35 megabars. The results are discussed in light of recent experimental investigations. (auth)|
|Learning Resource Type||Article|
|Publisher Department||Univ. of Calif., Berkeley ♦ IBM Research Lab., Poughkeepsie, N.Y.|
|Organization||Univ. of Calif., Berkeley ♦ IBM Research Lab., Poughkeepsie, N.Y.|
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