Stability and accuracy control of k center dot p parameters

Autor(es)

Bastos, Carlos M. O. ; Sabino, Fernando P. ; Faria Junior, Paulo E. ; Campos, Tiago ; Da Silva, Juarez L. F. ; Sipahi, Guilherme M.

• Tipo de documento: Artigo Científico
• Fonte: Semiconductor Science and Technology; v. 31, n. 10 OCT 2016.
• Citações Web of Science: 4

Resumo

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)

• Processo FAPESP: 12/05618-0 - Dinâmicas de spin e transporte de spin em dimensões reduzidas: do grafeno aos lasers de spin
• Beneficiário: Paulo Eduardo de Faria Junior
• Modalidade de apoio: Bolsas no Brasil - Doutorado
• Processo FAPESP: 13/23393-8 - Manejando propriedades óticas e dependentes de spin em nanoestruturas semicondutoras
• Beneficiário: Paulo Eduardo de Faria Junior
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Doutorado
• Processo FAPESP: 11/19333-4 - Manejo de spin e magnetismo: cálculos de estrutura eletrônica
• Beneficiário: Guilherme Matos Sipahi
• Modalidade de apoio: Bolsas no Exterior - Pesquisa