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Title: Dependence of the band structure on the order parameter for partially ordered Ga{sub x}In{sub 1-x}P alloys

Dependence of the band structure on the order parameter for partially ordered Ga{sub x}In{sub 1-x}P alloys An empirical pseudopotential method is demonstrated for realistically and accurately calculating the band structure of partially CuPt ordered Ga{sub x}In{sub 1-x}P alloys. A sufficiently large supercell of {approx}3500 atoms, with all atomic positions relaxed by applying a valence force field method, is used to simulate the (Ga,In) distribution in the partially ordered alloy with the order parameter {eta} varying from 0 to 1. While agreeing very well with experimental data in the experimentally verifiable region {eta}<0.5, our results illustrate that a commonly accepted interpolation scheme (i.e., the {eta}{sup 2} rule) is grossly inaccurate for determining certain primary band structure parameters (e.g., the band gap) between {eta}=0 and {eta}=1.
Authors: ; ;
Publication Date:
OSTI Identifier:OSTI ID: 40205592
Resource Type:Journal Article
Resource Relation:Journal Name: Physical Review B; Journal Volume: 63; Journal Issue: 20; Other Information: DOI: 10.1103/PhysRevB.63.201312; Othernumber: PRBMDO000063000020201312000001; R21120PRB; PBD: 15 May 2001
Sponsoring Org:(US)
Country of Publication:United States
Language:English
Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALLOYS; ATOMS; DISTRIBUTION; INTERPOLATION; ORDER PARAMETERS; VALENCE