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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Stability and accuracy control of k center dot p parameters

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Bastos, Carlos M. O. ; Sabino, Fernando P. ; Faria Junior, Paulo E. ; Campos, Tiago ; Da Silva, Juarez L. F. ; Sipahi, Guilherme M.
Total Authors: 6
Document type: Journal article
Source: Semiconductor Science and Technology; v. 31, n. 10 OCT 2016.
Web of Science Citations: 4

The k center dot p method is a successful approach to obtain band structure, optical and transport properties of semiconductors and it depends on external parameters that are obtained either from experiments, tight binding or ab initio calculations. Despite the widespread use of the k center dot p method, a systematic analysis of the stability and the accuracy of its parameters is not usual in the literature. In this work, we report a theoretical framework to determine the k center dot p parameters from state-of-the-art hybrid density functional theory including spin-orbit coupling, providing a calculation where the gap and spin-orbit energy splitting are in agreement with the experimental values. The accuracy of the set of parameters is enhanced by fitting over several directions at once, minimizing the overall deviation from the original data. This strategy allows us to systematically evaluate the stability, preserving the accuracy of the parameters, providing a tool to determine optimal parameters for specific ranges around the G-point. To prove our concept, we investigate the zinc blende GaAs that shows results in excellent agreement with the most reliable data in the literature. (AU)

FAPESP's process: 12/05618-0 - Spin dynamics and spin transport in reduced dimensions: from graphene to spin lasers
Grantee:Paulo Eduardo de Faria Junior
Support Opportunities: Scholarships in Brazil - Doctorate
FAPESP's process: 13/23393-8 - Tailoring spin-dependent and optical properties in semiconductor nanostrucures
Grantee:Paulo Eduardo de Faria Junior
Support Opportunities: Scholarships abroad - Research Internship - Doctorate
FAPESP's process: 11/19333-4 - Tailoring spin and magnetism: electronic structure calculations
Grantee:Guilherme Matos Sipahi
Support Opportunities: Scholarships abroad - Research