四方和正交以及单斜相K0.5Na0.5NbO3的结构稳定性和电子结构的第一性原理研究

刘士余; 余大书; 吕跃凯; 李德军; 曹茂盛

doi:10.7498/aps.62.177102

摘要

采用基于密度泛函理论框架下的第一性原理超原胞方法和虚晶近似方法, 在局域密度近似和广义梯度近似下, 对四方和正交以及单斜相K0.5Na0.5NbO3的能量和原子结构以及电子结构进行了系统的研究. 计算结果表明三种K0.5Na0.5NbO3相的能量差别较小, 这与实验上它们之间容易发生相转化是一致的. 进一步发现单斜相的能量比四方相和正交相低, 说明单斜相结构更加稳定, 并且理论计算的结构参数与实验值符合得很好. 电子结构结果也表明单斜相的键合作用比四方相和正交相键合作用更强, 进一步说明单斜相结构更加稳定.

关键词:

Abstract

The energetic stability, structural and electronic properties of tetragonal, orthorhombic, as well as monoclinic K0.5Na0.5NbO3 are systematically studied using first-principles supercell model and virtual crystal approximation based on density functional theory with local density approximation and generalized gradient approximation. Our calculated results show that the total energy differences among the three K0.5Na0.5NbO3 phases are small, which are well consistent with the easy phase equilibrium at the phase boundary in the experiments. Furthermore, we also find that the total energy of the monoclinic phase is lower than that of the other two phases, which suggests that the monoclinic structure is energetically more stable than the others. Moreover, the calculated structural parameters are in good agreement with experimental values. In addition, the electronic structure results show that the bonding interaction in the monoclinic structure is stronger than that in the other structures, also indicating that the monoclinic structure is the most stable one.

Keywords:

作者及机构信息

1.
天津师范大学物理与电子信息学院, 天津 300387;

2.
北京理工大学材料科学与工程学院, 北京 100081

基金项目: 国家自然科学基金(批准号: 11104203, 11075116, 51272176, 51072024, 51132002)和天津师范大学引进人才基金(批准号: 5RL100)资助的课题.

Authors and contacts

1.
College of Physics and Electronic Information, Tianjin Normal University, Tianjin 300387, China;

2.
College of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11104203, 11075116, 51272176, 51072024, 51132002), and the Foundation of Introduction of Talent of Tianjin Normal University (Grant No. 5RL100).

参考文献

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[20]	Liu S Y, Yu D S, L Y K, Li D J, Li Y, Cao M S 2012 Chin. Phys. B 22 017702
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施引文献

[1]	Cohen R E 1992 Nature (London) 358 136
[2]	Lin H B, Cao M S, Yuan J, Wang D W, Zhao Q L, Wang F C 2008 Chin. Phys. B 17 4323
[3]	Wang D W, Zhang D Q, Yuan J, Zhao Q L, Liu H M, Wang Z Y, Cao M S 2009 Chin. Phys. B 18 2596
[4]	Wang D W, Jin H B, Yuan J, Wen B L, Zhao Q L, Zhang D Q, Cao M S 2010 Chin. Phys. Lett. 27 047701
[5]	Wang D W, Cao M S, Yuan J, Zhao Q L, Li H B, Zhang D Q, Agathopoulos S 2011 J. Am. Ceram. Soc. 94 647
[6]	Saito Y, Takao H, Tani T, Nonoyama T, Takatori K, Homma T, Nagaya T, Nakamura M 2004 Nature (London) 432 84
[7]	Zhang D Q, Qin Z C, Yang X Y, Zhu H B, Cao M S 2011 J. Sol-Gel. Sci. Technol. 57 31
[8]	Ahtee M, Glazer A M 1976 Acta Crystallogr: Sect A 32 434
[9]	Wu L, Zhang J L, Wang C L, Li J C 2008 J. Appl. Phys. 103 084116
[10]	Dai Y J, Zhang X W, Chen K P 2009 Appl. Phys. Lett. 94 042905
[11]	Tellier J, Malic B, Dkhil B, Jenko D, Cilensek J, Kosec M 2009 Solid State Sci. 11 320
[12]	Dai Y J, Zhang X W, Zhou G Y 2007 Appl. Phys. Lett. 90 362903
[13]	Zhao J B, Du H L, Qu S B, Zhang H M, Xu Z 2011 Acta Phys. Sin. 60 107701 (in Chinese) [赵静波, 杜红亮, 屈绍波, 张红梅, 徐卓 2011 60 107701]
[14]	Zhao J B, Du H L, Qu S B, Zhang H M, Xu Z 2011 Chin. Phys. B 20 067701
[15]	Wang B K, Tian X X, Xu Z, Qu S B, Li Z R 2012 Acta Phys. Sin. 61 197703 (in Chinese) [王斌科, 田晓霞, 徐卓, 屈绍波, 李振荣 2012 61 197703]
[16]	Chen C, Jiang X P, Wei W, Li X H, Wei H B, Song F S 2011 Acta Phys. Sin. 60 107704 (in Chinese) [陈超, 江向平, 卫巍, 李小红, 魏红斌, 宋福生 2011 60 107704]
[17]	Ming B Q, Wang J F, Zang G Z, Wang C M, Gai Z G, Du J, Zheng L M 2008 Acta Phys. Sin. 57 5962 (in Chinese) [明保全, 王矜奉, 臧国忠, 王春明, 盖志刚, 杜鹃, 郑立梅 2008 57 5962]
[18]	Song X P, Zhang Y G, Luo X J, Xu L F, Cao W Q, Yang C P 2011 Acta Phys. Sin. 58 4980 (in Chinese) [宋学平, 张永光, 罗晓婧, 徐玲芳, 曹万强, 杨昌平 2009 58 4980]
[19]	Shao Q S, Liu S Y, Zhao H, Yu D S, Cao M S 2013 Acta Phys. Sin. 61 047103 (in Chinese) [邵庆生, 刘士余, 赵辉, 余大书, 曹茂盛 2013 61 047103]
[20]	Liu S Y, Yu D S, L Y K, Li D J, Li Y, Cao M S 2012 Chin. Phys. B 22 017702
[21]	Liu S Y, Shang J X, Wang F H, Liu S, Zhang Y, Xu H B 2009 Phys. Rev. B 80 085414
[22]	Lu Z S, Ma D W, Zhang J, Xu G L, Yang Z X 2012 Chin. Phys. B 21 047505
[23]	Li M, Zhang J Y, Zhang Y, Wang T M 2012 Chin. Phys. B 21 067302
[24]	Wang Y J, Wang C Y, Wang S Y 2011 Chin. Phys. B 20 036810
[25]	Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717
[26]	Milman V, Winkler B, White J A, Pickard C J, Payne M C, Akhmatskaya E V, Nobes R H 2000 Int. J. Quantum. Chem. 77 895
[27]	Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[28]	Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[29]	Perdew J P, Wang Y 1986 Phys. Rev. B 33 8800
[30]	Vanderbilt D 1990 Phys. Rev. B 41 7892

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