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Structure, Phase Transition, and Electronic Properties of K 1 −x Na x NbO 3 Solid Solutions from First‐Principles Theory
Author(s) -
Liu ShiYu,
Liu Shiyang,
Li DeJun,
Shen Yaogen,
Dang Hongli,
Liu Yingdi,
Xue Wenhua,
Wang Sanwu
Publication year - 2014
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.13188
Subject(s) - monoclinic crystal system , tetragonal crystal system , orthorhombic crystal system , materials science , crystallography , phase transition , natural bond orbital , phase (matter) , mineralogy , crystal structure , chemistry , condensed matter physics , physics , density functional theory , computational chemistry , organic chemistry
With extensive first‐principles calculations, we investigated the geometric structure, phase transition, and electronic properties of orthorhombic, monoclinic, and tetragonal K 1 −x Na x NbO 3 ( 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.