Authors
S-H Wei, Alex Zunger
Publication date
1988/5/15
Journal
Physical Review B
Volume
37
Issue
15
Pages
8958
Publisher
American Physical Society
Description
All-electron band-structure calculations and photoemission experiments on II-VI semiconductors both exhibit a metal d subband inside the main valence band. It has nevertheless been customary in pseudopotential and tight-binding approaches to neglect the metal d band by choosing Hamiltonian parameters which place this band inside the chemically inert atomic cores. Using all-electron self-consistent electronic-structure techniques (which treat the outermost d electrons on the same footing as other valence electrons) and comparing the results to those obtained by methods which remove the d band from the valence spectrum, we study their effects on valence properties. For II-VI semiconductors we find that p-d repulsion and hybridization (i) lower the band gaps,(ii) reduce the cohesive energy,(iii) increase the equilibrium lattice parameters,(iv) reduce the spin-orbit splitting,(v) alter the sign of the crystal-field …
Total citations
19891990199119921993199419951996199719981999200020012002200320042005200620072008200920102011201220132014201520162017201820192020202120222023202481011924201691319171010101210211732223838293134303820182737202630205
Scholar articles