Solid state properties of hydroxyurea: Optical absorption measurement and DFT calculations

Hydroxyurea (HU) crystals were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations combined with experimental optical absorption spectroscopy. The crystal properties were related to those of a single hydroxyurea molecule. Their electr...

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Veröffentlicht in:	Journal of applied physics 2019-04, Vol.125 (13)
Hauptverfasser:	Silva, Bruno P., Lemes, Romelia P. G., Zanatta, Geancarlo, Rodrigues dos Santos, Regina Claudia, de Lima-Neto, Pedro, Caetano, Ewerton W. S., Freire, Valder N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied physics Crystal structure Density functional theory Energy gap Incident light Mathematical analysis Optical properties Response functions Time dependence X-ray diffraction
Online-Zugang:	Volltext
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