Band Structure of Highly Compressed Hydrogen |
Contents
APPLICATION | 8 |
KORRINGAKOHNROSTOKER KKR AND PLANEWAVE PW | 21 |
COMBINED REPRESENTATION METHOD | 55 |
4 other sections not shown
Common terms and phrases
a-N₂ phase a-N₂ structure accuracy atomic orbitals band gap band structure basis set Bloch levels bohr or equivalently Brillouin zone charge density Ck-K coefficients combined representation method conduction bands convergence corresponding crystal structure cube defined dielectric function direct lattice eigenfunctions expansion fcc structure Figure III-3 Figure V-1 finite H₂ structure high densities interproton distance K-vectors KKR and PW KKR method lattice constant lattice sums localized orbital logarithmic derivative low density lowest conduction band lowest eigenvalue Lundqvist matrix elements metallic phase molecules muffin-tin approximation muffin-tin potential normal density normalized to h2/2m number of PW obtained orientation orthogonal perturbation phase of hydrogen Phys plane waves plane-wave protons PW method reciprocal lattice vectors secular equation self-consistent solid hydrogen solid molecular hydrogen solid-H₂ spherical harmonics Table III-4 tight-binding transition truncation radius valence bands wave function wave vectors zero pressure