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Table 3 Lattice parameters: aexp obtained by Eq. (2) using experimental lattice parameters; atheor calculated from Eq. (2), but with optimized lattice parameters at the PAW/LDA level for Ge and GaAs; acalc the PAW/LDA optimized lattice parameters for models I, IIa, IIb, and III. (Italic is for values extrapolated as3√V.)

From: On the Chemical Origin of the Gap Bowing in (GaAs)1−xGe2x Alloys: A Combined DFT–QSGW Study

  a exp a theor a calc (PAW/LDA)
GaAs 5.649a 5.605  
I 5.651 5.607 5.621
IIa 5.653 5.609 5.625
IIb 5.641
III 5.655 5.610 5.624
Ge 5.660b 5.610  
  1. aFrom Ref. [51], b From Ref. [2]