Structure, Phase Transition, and Electronic Properties of K1-xNaxNbO3 Solid Solutions from First-Principles Theory

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Shi-Yu Liu
  • Shiyang Liu
  • De-Jun Li
  • Hongli Dang
  • Yingdi Liu
  • Wenhua Xue
  • Sanwu Wang

Detail(s)

Original languageEnglish
Pages (from-to)4019-4023
Journal / PublicationJournal of the American Ceramic Society
Volume97
Issue number12
Online published22 Aug 2014
Publication statusPublished - Dec 2014

Abstract

With extensive first-principles calculations, we investigated the geometric structure, phase transition, and electronic properties of orthorhombic, monoclinic, and tetragonal K1-xNaxNbO3 (KNN) as functions of the Na content. We found that KNN undergoes an orthorhombic-to-monoclinic-to-orthorhombic phase transition when the Na content is gradually increased. We also found that the polarization vector of the monoclinic phase can be rotated more easily than those of the orthorhombic and tetragonal phases, giving rise to an enhanced piezoelectric response of the monoclinic KNN. Furthermore, our calculations provide an interpretation for the experimentally observed unusual broad peak of the KNN piezoelectric parameters.

Research Area(s)

  • Phase transition, Structure, Electronic properties, First-principles theory

Citation Format(s)

Structure, Phase Transition, and Electronic Properties of K1-xNaxNbO3 Solid Solutions from First-Principles Theory. / Liu, Shi-Yu; Liu, Shiyang; Li, De-Jun; Shen, Yaogen; Dang, Hongli; Liu, Yingdi; Xue, Wenhua; Wang, Sanwu.

In: Journal of the American Ceramic Society, Vol. 97, No. 12, 12.2014, p. 4019-4023.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review