Intra-octahedral distortion on lamellar potassium niobate KNbO: a periodic DFT study of structural, electronic and vibrational properties

Structural, electronic and spectroscopic properties of the anhydrous K 4 Nb 6 O 17 niobate were investigated in the bulk phase using periodic density functional theory (DFT) calculations with global hybrid (B3LYP) and also including dispersion corrections (B3LYP-D3). The degree of native distortion...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-07, Vol.22 (29), p.16562-1657
Hauptverfasser:	Souza, Juliana Kelly D, Duarte, Thiago M, dos Santos, Iêda Maria Garcia, Sambrano, Júlio Ricardo, Maia, Ary da Silva, dos Reis Albuquerque, Anderson
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!