Self-consistent Ground State of Trigonal Tellurium
The purpose of the present paper is to report our non-relativistic Xα calculations of trigonal Te. In the self-consistent (SC) symmetrized OPW (SOPW) method used  both the valence states represented by SOPWs and the core states are included in the SC iteration. The only parameters entering into our calculations are the lattice constants a=0.44572 nm, u=0.11736 nm, c=0.5929 nm and the Xα-parameter α. Our SC α=1 band structure is quite similar to the SC pseudopotential one , Our bands are characteristically ∼0.2 eV broader and the gaps about the same amount narrower. Our rough α=2/3 density of states (DOS) histogram has two s, two p-bonding and one broader p-non-bonding peaks in agreement with earlier experience [2,4,5].
KeywordsBrillouin Zone Atomic Unit Core State Momentum Density Electron Momentum
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