First-principles studies on optical absorption of [010] screw dislocation in KDP crystals

The structure, total system energies, electronic structures and optical absorption of the [010] screw dislocation in potassium dihydrogen phosphate (KH 2 PO 4 , KDP) crystals are investigated in the framework of the density functional theory with the HSE06 functional. To describe the complete stress...

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Veröffentlicht in:	CrystEngComm 2021-11, Vol.23 (42), p.7412-7417
Hauptverfasser:	Jiang, Xuanyu, Li, Yang, Wei, Liening, Xu, Mingxia, Zhang, Lisong, Chen, Jun, Sun, Xun
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption Crystal dislocations Crystal structure Crystals Dehydration Density functional theory First principles KDP crystals Potassium phosphates Screw dislocations Shear stress Stress distribution Tetrahedra
Online-Zugang:	Volltext
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