The electronic structures, Born effective charge tensors, and phonon properties of cubic, tetragonal, orthorhombic, and rhombohedral K0.5Na0.5NbO3: A first-principles comparative study

doi:10.1088/1674-1056/23/12/127102

Abstract The electronic structures, Born effective charges (BECs), and full phonon dispersions of cubic, tetragonal, orthorhombic, and rhombohedral K_0.5Na_0.5NbO₃ are investigated by the first principles method based on density functional theory. The hybridized states of Nb 4d and O 2p states are observed in the valence band, showing the formation of a strong Nb–O covalent bond which should be responsible for the displacement of Nb and O atoms. The abnormally large BECs of Nb and O indicate the possibility of phase instability induced by the off-center displacement of Nb and O atoms. The phonon dispersions reveal that the ferroelectric instability of K_0.5Na_0.5NbO₃ is dominated by Nb and O displacements with significant Na characteristics. In addition to the ferroelectric instability, there is also rotational instability coming from the oxygen octahedra rotation around one axis. Moreover, the Γ phonon properties of orthorhombic KNbO₃, NaNbO₃, and K_0.5Na_0.5NbO₃ are also studied in detail.

Keywords: Born effective charge phonon dispersion density functional theory (DFT) phase instability of K_0.5Na_0.5NbO₃

Received: 13 March 2014
Revised: 01 August 2014
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	77.84.-s	(Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials)
	62.60.+v	(Acoustical properties of liquids)

Fund: Project supported by the Jiangxi Provincial Natural Science Foundation, China (Grant No. 20122BAB216007) and the Foundation of Jiangxi Provincial Educational Committee, China (Grant No. GJJ14648).

Corresponding Authors: Zhou Shu-Lan
E-mail: zhoushulan2009@126.com

Cite this article:

Zhou Shu-Lan (周树兰), Zhao Xian (赵显), Jiang Xiang-Ping (江向平), Han Xiao-Dong (韩晓东) The electronic structures, Born effective charge tensors, and phonon properties of cubic, tetragonal, orthorhombic, and rhombohedral K_0.5Na_0.5NbO₃: A first-principles comparative study 2014 Chin. Phys. B 23 127102


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The electronic structures, Born effective charge tensors, and phonon properties of cubic, tetragonal, orthorhombic, and rhombohedral K0.5Na0.5NbO3: A first-principles comparative study

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The electronic structures, Born effective charge tensors, and phonon properties of cubic, tetragonal, orthorhombic, and rhombohedral K_0.5Na_0.5NbO₃: A first-principles comparative study