Výsledky vyhledávání - "H. W. L. Alves"

Structural and Optoelectronic Properties of the α-, β-, and γ-Glycine Polymorphs and the Glycine Dihydrate Crystal: A DFT Study

Autor: M. B. da Silva, L. J. Honório, H. W. L. Alves, P. de Lima-Neto, R. C. R. Santos, B. P. Silva, Valder N. Freire, Géssica Solidade Costa, J. S. Rodríguez, E. W. S. Caetano

Publikováno v: Crystal Growth & Design. 19:5204-5217

Density functional calculations were performed to study the properties of the three main glycine solid-state polymorphs α, β, and γ and the glycine dihydrate (GDH) crystal. Optimized unit cell geometries, Kohn–Sham electron energy bands, electro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::71d3ea3032881f9d141dec450a0798b4
https://doi.org/10.1021/acs.cgd.9b00593

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To(?) phonons in GaAs under uniaxial strain

Autor: A. T. Lino, N. Meskini, Karel Kunc, H. W. L. Alves

Publikováno v: International Journal of Quantum Chemistry. 45:43-49

Using the density-functional theory in the local-density approximation, norm-conserving pseudopotentials, and plane-wave expansions, we have developed a simple way to calculate ab initio the uniaxial strain dependence of the TO(Γ) phonon mode in GaA

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::54a5f62018621e83475ed19103c6f5ce
https://doi.org/10.1002/qua.560450107

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