Abstract

We present a study of the decomposition of the conduction band (CB) eigenstates in terms of the Brillouin zone center solutions. The methods we use for the decomposition are, ranging from more empirical to more first-principle, a 40-band tight binding model, the empirical pseudopotential method and a quasiparticle self-consistent GW (QPscGW). We observe that on the order of 20 bands are needed to obtain a good description of the CB in the full zone. We extract univocally from those calculations the interband momentum matrix elements, useful for k·p models. Therefore, we can construct Hamiltonians that reproduce the correct components of the CB eigenstates, which is needed for the calculation of optical properties and spin dynamics, to name a few.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.