Crystal Potential and Energy Bands of Semiconductors. I. Self-Consistent Calculations for Diamond

摘要: An approximately self-consistent crystal potential is constructed for Si from a superposition of free-atom core and sampling valence band charge densities. Valence-core exchange calculated directly wave functions while valence-valence included using momentum-independent momentum-dependent approximations taken the results free-electron gas. The resulting surprisingly similar to one previously obtained by Woodruff in region differ substantially those because variational method used him calculate that region. As result energy gap changed Woodruff's value 4 ev about 1.5 ev, better agreement with experimental (1.1 ev). various uncertainties calculation are listed; it concluded relative position levels near should be correct within 1 ev. Effective masses also compared experiment; quite good.