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

›› 2014, Vol. 23 ›› Issue (12): 127102-127102.doi: 10.1088/1674-1056/23/12/127102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

周树兰^a, 赵显^b, 江向平^a, 韩晓东^a

a Department of Material Science and Engineering, Jingdezhen Ceramics Institute, Jingdezhen 333403, China;
b State Key Laboratory of Crystal Material, Institute of Crystal Material, Shandong University, Jinan 250100, China

收稿日期:2014-03-13 修回日期:2014-08-01 出版日期:2014-12-15 发布日期:2014-12-15
基金资助:
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).

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

Zhou Shu-Lan (周树兰)^a, Zhao Xian (赵显)^b, Jiang Xiang-Ping (江向平)^a, Han Xiao-Dong (韩晓东)^a

a Department of Material Science and Engineering, Jingdezhen Ceramics Institute, Jingdezhen 333403, China;
b State Key Laboratory of Crystal Material, Institute of Crystal Material, Shandong University, Jinan 250100, China

Received:2014-03-13 Revised:2014-08-01 Online:2014-12-15 Published:2014-12-15
Contact: Zhou Shu-Lan E-mail:zhoushulan2009@126.com
Supported by:
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).

摘要/Abstract

摘要： 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.

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

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.

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

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

77.84.-s (Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials) 62.60.+v (Acoustical properties of liquids)

周树兰, 赵显, 江向平, 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[J]. , 2014, 23(12): 127102-127102.

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[J]. Chin. Phys. B, 2014, 23(12): 127102-127102.

参考文献 0


[1]	Egerton L and Dillion D M 1959 J. Am. Ceram. Soc. 42 438 doi: 10.1111/j.1151-2916.1959.tb12971.x

[2]	Saito Y, Takao H, Tani T, Nonoyama T, Takatori K, Homma T, Nagaya T and Nakamura M 2004 Nature 432 84 doi: 10.1038/nature03028

[3]	Cakare-Samardzija L, Malic B and Kosec M 2008 Ferroelectrics 370 113 doi: 10.1080/00150190802384450

[4]	Du J, Wang J F, Zang G Z, Qi P, Zhang S J and Thomas R S 2008 Chin. Phys. Lett. 25 1446 doi: 10.1088/0256-307X/25/4/076

[5]	Herber R P, Schneider G A, Wagner S and Hoffmann M J 2007 Appl. Phys. Lett. 90 252905 doi: 10.1063/1.2750395

[6]	Hollenstein E, Davis M, Damjanovic D and Setter N 2005 Appl. Phys. Lett. 87 182905 doi: 10.1063/1.2123387

[7]	Inagaki Y, Kakimoto K and Kagomiya I 2010 J. Eur. Ceram. Soc. 30 301 doi: 10.1016/j.jeurceramsoc.2009.05.050

[8]	Wu J, Xiao D and Wang Y 2008 J. Am. Ceram. Soc. 91 3402 doi: 10.1111/j.1551-2916.2008.02542.x

[9]	Lin D, Kwok K W and Chan H L W 2008 J. Phys. D: Appl. Phys. 41 045401 doi: 10.1088/0022-3727/41/4/045401

[10]	Zuo R, Ye C and Fang X 2008 J. Phys. Chem. Solids 69 230 doi: 10.1016/j.jpcs.2007.08.066

[11]	Zhou Y, Guo M, Zhang C and Zhang M 2009 Ceram. Int. 35 3253 doi: 10.1016/j.ceramint.2009.05.018

[12]	Song X P, Zhang Y G, Luo X J, Xu L F, Cao W Q and Yang C P 2009 Acta Phys. Sin. 58 4980 (in Chinese)

[13]	Lin D, Li Z, Zhang S, Xu Z and Yao X 2009 Solid State Commun. 149 1646 doi: 10.1016/j.ssc.2009.06.029

[14]	Kizaki Y, Noguchi Y and Miyayama M 2006 Appl. Phys. Lett. 89 142910 doi: 10.1063/1.2357859

[15]	Chen C, Jiang X P, Wei W, Li X H, Wei H B and Song F S 2011 Acta Phys. Sin. 60 107704 (in Chinese)

[16]	Hewat A W 1973 J. Phys. C: Solid State Phys. 6 2559 doi: 10.1088/0022-3719/6/16/010

[17]	Burton B P and Nishimatsu T 2007 Appl. Phys. Lett. 91 092907 doi: 10.1063/1.2775308

[18]	Trodahl H J, Klein N, Damjanovic D, Setter N, Ludbrook B, Rytz D and Kuball M 2008 Appl. Phys. Lett. 93 262901 doi: 10.1063/1.3056658

[19]	Ahtee M and Glazer A M 1974 Ferroelectrics 7 93 doi: 10.1080/00150197408237958

[20]	Ahtee M and Hewat A W 1978 Acta Cryst. A34 309

[21]	Cohen R E and Krakauer H 1990 Phys. Rev. B 42 6416 doi: 10.1103/PhysRevB.42.6416

[22]	Cohen R E 1992 Nature 358 136 doi: 10.1038/358136a0

[23]	Niranjan M K, Karthik T, Asthana S, Pan J and Waghmare U V 2013 J. Appl. Phys. 113 194106 doi: 10.1063/1.4804940

[24]	Zhong W, King-Smith R D and Vanderbilt D 1994 Phys. Rev. Lett. 72 3618 doi: 10.1103/PhysRevLett.72.3618

[25]	Ni L H, Liu Y, Ren Z H, Song C L and Han G R 2011 Chin. Phys. B 20 106102

[26]	Postnikov A V and Borstel G 1994 Phys. Rev. B 50 16403 doi: 10.1103/PhysRevB.50.16403

[27]	Zhang G T, Bai T T, Zhao Y R and Lu C 2013 Chin. Phys. B 22 116104

[28]	Milman V, Winkler B, White J A, Pickard C J, Payne M C, Akhmatskaya E V and Nobes R H 2000 Int. J. Quantum Chem. 77 895 doi: 10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C

[29]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I, Refson K and Payne M C 2005 Zeitschrift für Kristallographie 220 567 doi: chrift f

[30]	Hamann D R, Schlüter M and Chiang C 1979 Phys. Rev. Lett. 43 1494 doi: 10.1103/PhysRevLett.43.1494

[31]	Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y and Allan D C 2002 Comput. Mater. Sci. 25 478 doi: 10.1016/S0927-0256(02)00325-7

[32]	Iniguez J, Vanderbilt D and Bellaiche L 2003 Phys. Rev. B 67 224107 doi: 10.1103/PhysRevB.67.224107

[33]	Yu R and Krakauer H 1995 Phys. Rev. Lett. 74 4067 doi: 10.1103/PhysRevLett.74.4067

[34]	Baker D W, Thomas P A, Zhang N and Glazer A M 2009 Appl. Phys. Lett. 95 091903 doi: 10.1063/1.3212861

[35]	Bozinis D G and Hurrell J P 1976 Phys. Rev. B 13 3109 doi: 10.1103/PhysRevB.13.3109

[36]	Quittet A M, Bell M I, Krauzman M and Raccah P M 1976 Phys. Rev. B 14 5068 doi: 10.1103/PhysRevB.14.5068

[37]	Hlinka J, Petzelt J, Kamba S, Noujni D and Ostapchuk T 2006 Phase Transitions 79 41 doi: 10.1080/01411590500476438

[38]	Rushchanskii K Z, Spaldin N A and Ležaić M 2012 Phys. Rev. B 85 104109 doi: 10.1103/PhysRevB.85.104109

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

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

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