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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.
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Keywords:
- KNN /
- tetragonal phase /
- monoclinic phase /
- density functional theory
[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
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[6] Saito Y, Takao H, Tani T, Nonoyama T, Takatori K, Homma T, Nagaya T, Nakamura M 2004 Nature (London) 432 84
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[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
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[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]
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[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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[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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