Strategy for the optical property studies in ultraviolet nonlinear optical crystals from density functional theory

Unit cells for several UV NLO crystals with representative structures are shown in left panel, and the comparison of experimental energy band gaps and calculated values with various exchange–correlation functionals are plotted in right panel, in which the corresponding computational time are also di...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Computational materials science 2012-07, Vol.60, p.99-104
Hauptverfasser:	Lin, Z.S., Kang, Lei, Zheng, Tao, He, Ran, Huang, He, Chen, C.T.
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Crystals Density functional calculations Density functional theory Energy band gaps Energy bands Exact sciences and technology Exchange–correlation functionals Functionals Gaps Linear and nonlinear optical properties Mathematical analysis Optical properties Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation Other nonmetals Physics Strategy Ultraviolet nonlinear optical crystals Visible and ultraviolet spectra
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!