Computing the Effects of Strain on Electronic States: A Survey of Methods and Issues
Final rept. 1 Sep 2011-30 Sep 2012
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD ADVANCED COMPUTATIONAL AND INFORMATION SCIENCES DIRECTORATE
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We present a cursory survey of existing computational methods and known challenges in estimating accurate electronic band structures of materials suited for electronic device concepts. Both ab initio and empirical approaches are described, but greater emphasis is on atomistic and continuum-based empirical methods. Empirical pseudopotential, Slater-Koster tight-binding, k.p, envelope function, and effective mass methods are discussed and compared. Remarkable variability is found in the approaches for incorporating the effects of strain. Despite these differences, however, all methods are suited for handling infinitesimal strain. The results within this context show good agreement among the methods.
- Electrical and Electronic Equipment