BiXO3 (X= Cr, Mn, Fe, Ni)结构稳定性的第一性原理研究

骆最芬; 陈星源; 林诗源; 赵宇军

doi:10.7498/aps.62.053102

摘要

本文采用基于密度泛函理论的广义梯度近似方法和赝势平面波法的第一性原理计算及化学势的热力学平衡原理,对BiXO3 (X= Cr, Mn, Fe, Ni)的结构稳定性进行了仔细的研究. 结果表明,这四种多铁化合物中, BiFeO3最稳定, BiCrO3次之, 而BiMnO3和BiNiO3则很难在热平衡条件下稳定,因此在样品制备中要多考虑热平衡之外的手段.

关键词:

The stable chemical potential phases of BiXO3 (X= Cr, Mn, Fe, Ni) are studied by density functional theory with the consideration of thermodynamics equilibrium conditions. It is found that the BiFeO3 and BiCrO3 have stable chemical potential regions and are expected to be synthesized, under thermodynamic equilibrium conditions. On the contrary, no stable regions are found for BiMnO3 and BiNiO3, indicating that they are hard to synthesize. Therefore the approaches to their preparation under non-thermodynamic equilibrium conditions should be considered.

Keywords:

作者及机构信息

1.
贵州民族大学理学院, 贵阳 550025;

2.
华南理工大学理学院应用物理系, 广州 510641

基金项目: 国家自然科学基金(批准号: 11174082)资助的课题.

Authors and contacts

1.
Guizhou Minzu University, Polytechnic College, Guiyang 550025, China;

2.
Department of Applied Physics, South China University of Technology, Guangzhou 510640, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11174082).

参考文献

[1]	Schmid H 1994 Ferroelectrics 162 317
[2]	Picozzi S, Ederer C 2009 J. Phys.: Condens. Matter 21 303201
[3]	Lampis N, Franchini C, Satta G, Geddo-Lehmann A, Massidda S 2004 Phys. Rev. B 69 064412
[4]	McLeod J A, Pchelkina Z V, Finkelstein L D, Kurmaev E Z, Wilks R G, Moewes A, Solovyev I V 2010 Phys. Rev. B 81 144103
[5]	Nicola A 2000 J. Phys. Chem. B 104 6694
[6]	Bensaidl D, Nour-Eddine B, Kourdassi A 2011 Journal of Modern Physics 2 642
[7]	Baettig P, Seshadri R, Nicola A 2007 J. Am. Chem. Soc. 129 9854
[8]	Duan C G 2009 29 215 (in Chinese) [段纯刚 2009 物理学进展 29 215]
[9]	Ikeda N, Ohsumi H, Ohwada K, Ishii K, Inami T, Kakurai K, Murakam Y, Yoshii K, Mori S, Horibe Y, Kito H 2005 Nature 436 1136
[10]	Yu J, Chu J H 2008 Chinese Science Bulletin 53 2097
[11]	Belik A A, Iikubo S, Kodama K, Igawa N, Shamoto S, Takayama-Muromachi E 2008 Chem. Mater. 20 3765
[12]	Niitaka S, Azuma M, Takano M, Nishibori E, Takata M, Sakata M 2004 Solid State Ionics 172 557
[13]	Carlsson S J E, Azuma M, Shimakawa Y, Takano M, Hewat A, Attfield J P 2008 Journal of Solid State Chemistry 181 611
[14]	Kozlenko D P, Belik A A, Kichanov S E, Mirebeau I, Sheptyakov D V, Strassle T, Makarova O L, Belushkin A V, Savenko B N, Takayama-Muromachi E 2010 Phys. Rev. B 82 014401
[15]	Montanari E, Calestani G, Righi L, Gilioli E, Bolzoni F, Knight K S, Radaelli P G 2007 Phys. Rev. B 75 220101
[16]	Ding H C, Shi S Q, Jiang P, Tang W H 2010 Acta Phys. Sin. 59 8789 (in Chinese) [丁航晨, 施思齐, 姜平, 唐为华 2010 59 8789]
[17]	Wu Z H, Wang Y L, Chu L Z, Liu B T, Fu G S 2008 25 1281 (in Chinese) [吴转花, 王英龙, 褚立志, 刘保亭, 傅广生 2008 原子与分子 25 1281]
[18]	Cai M Q, Yang G W, Cao Y L, Yu W H, Wang L L 2007 Appl. Phys. Lett. 90 242911
[19]	Kimura T, Kawamoto S, Yamada I, Azuma M, Takano M, Tokura Y 2003 Phys. Rev. B 67 180401
[20]	Chen X Y, Chen L J, Yang X B, Zhao Y J, Ding H C, Duan C G 2012 J. Appl. Phys. 111 013901
[21]	Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. Condens. Matter 9 767
[22]	Wang L, Maxisch T, Ceder G 2006 Phys. Rev. B 73 195107
[23]	Wang H, Chen X, Chen X Y, Zhao Y J 2011 Adv. Mater. Res. 298 243
[24]	Solovyev I V, Pchelkina Z V 2008 New J. Phys. 10 073021
[25]	Sosnowskat I, Peterlin-Neumaier T, Steichele E 1982 J. Phys. C: Solid State Phys. 15 4835
[26]	Belik A A, Iikubo S, Yokosawa T, Kodama K, Igawa N, Shamoto S, Azuma M, Takano M, Kimoto K, Matsui Y, Takayama-Muromachi E 2007 J. Am. Chem. Soc. 129 971
[27]	Atou T, Chiba H, Ohoyama K, Yamaguchi Y, Syono Y 1999 Journal of Solid State Chemistry 145 639
[28]	Ishiwata S, Azuma M, Takano M, Nishibori E, Takata M, Sakata M, Kato K 2002 J. Mater. Chem. 12 3733
[29]	Hobbs D, Hafner J, Spisak D 2003 Phys. Rev. B 68 014407
[30]	Haglund J, Fernandez Guillermet F, Grimvall G, Korling M 1993 Phys. Rev. Serie 3. B - Condensed Matter 48 11685
[31]	C 2009 (in Chinese) [(美)C.基泰尔著 (项金钟,吴兴惠译) 2009 固体物理导论(原著第八版)化学工业出版社第38页]
[32]	Lide D R 2006 CRC Handbook of Chemistry and Physics (87th Edition) (5-p6)
[33]	Zhao Y J, Zunger A 2004 Phys. Rev. B 69 075208
[34]	Yao C D, Gong J F, Geng F F, Gao H, Xu Y L, Zhang A M, Tang C M, Zhu W H 2010 Acta Phys. Sin. 59 5332 (in Chinese) [姚长达, 巩江峰, 耿芳芳, 高虹, 徐云玲, 张爱梅, 唐春梅, 朱卫华 2010 59 5332]
[35]	Wang J, Neaton J B, Zheng H, Nagarajan V, Ogale S B, Liu B, Viehland D, Vaithyanathan V, Schlom D G, Waghmare U V, Spaldin N A, Rabe K M, Wuttig M, Ramesh R 2003 Science 299 1719

施引文献

[1]	Schmid H 1994 Ferroelectrics 162 317
[2]	Picozzi S, Ederer C 2009 J. Phys.: Condens. Matter 21 303201
[3]	Lampis N, Franchini C, Satta G, Geddo-Lehmann A, Massidda S 2004 Phys. Rev. B 69 064412
[4]	McLeod J A, Pchelkina Z V, Finkelstein L D, Kurmaev E Z, Wilks R G, Moewes A, Solovyev I V 2010 Phys. Rev. B 81 144103
[5]	Nicola A 2000 J. Phys. Chem. B 104 6694
[6]	Bensaidl D, Nour-Eddine B, Kourdassi A 2011 Journal of Modern Physics 2 642
[7]	Baettig P, Seshadri R, Nicola A 2007 J. Am. Chem. Soc. 129 9854
[8]	Duan C G 2009 29 215 (in Chinese) [段纯刚 2009 物理学进展 29 215]
[9]	Ikeda N, Ohsumi H, Ohwada K, Ishii K, Inami T, Kakurai K, Murakam Y, Yoshii K, Mori S, Horibe Y, Kito H 2005 Nature 436 1136
[10]	Yu J, Chu J H 2008 Chinese Science Bulletin 53 2097
[11]	Belik A A, Iikubo S, Kodama K, Igawa N, Shamoto S, Takayama-Muromachi E 2008 Chem. Mater. 20 3765
[12]	Niitaka S, Azuma M, Takano M, Nishibori E, Takata M, Sakata M 2004 Solid State Ionics 172 557
[13]	Carlsson S J E, Azuma M, Shimakawa Y, Takano M, Hewat A, Attfield J P 2008 Journal of Solid State Chemistry 181 611
[14]	Kozlenko D P, Belik A A, Kichanov S E, Mirebeau I, Sheptyakov D V, Strassle T, Makarova O L, Belushkin A V, Savenko B N, Takayama-Muromachi E 2010 Phys. Rev. B 82 014401
[15]	Montanari E, Calestani G, Righi L, Gilioli E, Bolzoni F, Knight K S, Radaelli P G 2007 Phys. Rev. B 75 220101
[16]	Ding H C, Shi S Q, Jiang P, Tang W H 2010 Acta Phys. Sin. 59 8789 (in Chinese) [丁航晨, 施思齐, 姜平, 唐为华 2010 59 8789]
[17]	Wu Z H, Wang Y L, Chu L Z, Liu B T, Fu G S 2008 25 1281 (in Chinese) [吴转花, 王英龙, 褚立志, 刘保亭, 傅广生 2008 原子与分子 25 1281]
[18]	Cai M Q, Yang G W, Cao Y L, Yu W H, Wang L L 2007 Appl. Phys. Lett. 90 242911
[19]	Kimura T, Kawamoto S, Yamada I, Azuma M, Takano M, Tokura Y 2003 Phys. Rev. B 67 180401
[20]	Chen X Y, Chen L J, Yang X B, Zhao Y J, Ding H C, Duan C G 2012 J. Appl. Phys. 111 013901
[21]	Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. Condens. Matter 9 767
[22]	Wang L, Maxisch T, Ceder G 2006 Phys. Rev. B 73 195107
[23]	Wang H, Chen X, Chen X Y, Zhao Y J 2011 Adv. Mater. Res. 298 243
[24]	Solovyev I V, Pchelkina Z V 2008 New J. Phys. 10 073021
[25]	Sosnowskat I, Peterlin-Neumaier T, Steichele E 1982 J. Phys. C: Solid State Phys. 15 4835
[26]	Belik A A, Iikubo S, Yokosawa T, Kodama K, Igawa N, Shamoto S, Azuma M, Takano M, Kimoto K, Matsui Y, Takayama-Muromachi E 2007 J. Am. Chem. Soc. 129 971
[27]	Atou T, Chiba H, Ohoyama K, Yamaguchi Y, Syono Y 1999 Journal of Solid State Chemistry 145 639
[28]	Ishiwata S, Azuma M, Takano M, Nishibori E, Takata M, Sakata M, Kato K 2002 J. Mater. Chem. 12 3733
[29]	Hobbs D, Hafner J, Spisak D 2003 Phys. Rev. B 68 014407
[30]	Haglund J, Fernandez Guillermet F, Grimvall G, Korling M 1993 Phys. Rev. Serie 3. B - Condensed Matter 48 11685
[31]	C 2009 (in Chinese) [(美)C.基泰尔著 (项金钟,吴兴惠译) 2009 固体物理导论(原著第八版)化学工业出版社第38页]
[32]	Lide D R 2006 CRC Handbook of Chemistry and Physics (87th Edition) (5-p6)
[33]	Zhao Y J, Zunger A 2004 Phys. Rev. B 69 075208
[34]	Yao C D, Gong J F, Geng F F, Gao H, Xu Y L, Zhang A M, Tang C M, Zhu W H 2010 Acta Phys. Sin. 59 5332 (in Chinese) [姚长达, 巩江峰, 耿芳芳, 高虹, 徐云玲, 张爱梅, 唐春梅, 朱卫华 2010 59 5332]
[35]	Wang J, Neaton J B, Zheng H, Nagarajan V, Ogale S B, Liu B, Viehland D, Vaithyanathan V, Schlom D G, Waghmare U V, Spaldin N A, Rabe K M, Wuttig M, Ramesh R 2003 Science 299 1719

[1]	袁文翎, 姚碧霞, 李喜, 胡顺波, 任伟. 第一性原理计算研究γ'-Co₃(V, M) (M = Ti, Ta)相的结构稳定性、力学和热力学性质. , 2024, 73(8): 086104. doi: 10.7498/aps.73.20231755
[2]	曹胜果, 韩佳凝, 李占海, 张振华. 扶手椅型C₃B纳米带: 结构稳定性、电子特性及调控效应. , 2023, 72(11): 117101. doi: 10.7498/aps.72.20222434
[3]	沈丁, 刘耀汉, 唐树伟, 董伟, 孙闻, 王来贵, 杨绍斌. Si_n团簇/石墨烯(n ≤ 6)结构稳定性和储锂性能的第一性原理计算. , 2021, 70(19): 198101. doi: 10.7498/aps.70.20210521
[4]	秦京运, 舒群威, 袁艺, 仇伟, 肖立华, 彭平, 卢国松. Tl_0.33WO₃电子结构和太阳辐射屏蔽性能第一性原理研究. , 2020, 69(4): 047102. doi: 10.7498/aps.69.20191577
[5]	刘娜, 危阳, 马新国, 祝林, 徐国旺, 楚亮, 黄楚云. 钙钛矿APbI3结构稳定性及光电性质的理论研究. , 2017, 66(5): 057103. doi: 10.7498/aps.66.057103
[6]	赵佰强, 张耘, 邱晓燕, 王学维. Cu,Fe掺杂LiNbO3晶体电子结构和光学性质的第一性原理研究. , 2016, 65(1): 014212. doi: 10.7498/aps.65.014212
[7]	赵佰强, 张耘, 邱晓燕, 王学维. Fe:Mg:LiNbO3晶体电子结构和吸收光谱的第一性原理研究. , 2015, 64(12): 124210. doi: 10.7498/aps.64.124210
[8]	骆最芬, 岑伟富, 范梦慧, 汤家俊, 赵宇军. BiTiO3电子结构及光学性质的第一性原理研究. , 2015, 64(14): 147102. doi: 10.7498/aps.64.147102
[9]	廖建, 谢召起, 袁健美, 黄艳平, 毛宇亮. 3d过渡金属Co掺杂核壳结构硅纳米线的第一性原理研究. , 2014, 63(16): 163101. doi: 10.7498/aps.63.163101
[10]	王海燕, 历长云, 高洁, 胡前库, 米国发. 高压下TiAl3结构及热动力学性质的第一性原理研究. , 2013, 62(6): 068105. doi: 10.7498/aps.62.068105
[11]	卢志文, 仲志国, 刘克涛, 宋海珍, 李根全. 高温高压下Ag-Mg-Zn合金中金属间化合物的微观结构与热动力学性质的第一性原理计算. , 2013, 62(1): 016106. doi: 10.7498/aps.62.016106
[12]	刘本琼, 谢雷, 段晓溪, 孙光爱, 陈波, 宋建明, 刘耀光, 汪小琳. 铀的结构相变及力学性能的第一性原理计算. , 2013, 62(17): 176104. doi: 10.7498/aps.62.176104
[13]	李智敏, 施建章, 卫晓黑, 李培咸, 黄云霞, 李桂芳, 郝跃. 掺铝3C-SiC电子结构的第一性原理计算及其微波介电性能. , 2012, 61(23): 237103. doi: 10.7498/aps.61.237103
[14]	余本海, 陈东. α-, β-和γ-Si3N4 高压下的电子结构和相变: 第一性原理研究. , 2012, 61(19): 197102. doi: 10.7498/aps.61.197102
[15]	杨春燕, 张蓉, 张利民, 可祥伟. 0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算. , 2012, 61(7): 077702. doi: 10.7498/aps.61.077702
[16]	宋庆功, 刘立伟, 赵辉, 严慧羽, 杜全国. YFeO3的电子结构和光学性质的第一性原理研究. , 2012, 61(10): 107102. doi: 10.7498/aps.61.107102
[17]	刘春华, 欧阳楚英, 嵇英华. 第一性原理计算Mg2Ni氢化物的电子结构及其稳定性分析. , 2011, 60(7): 077103. doi: 10.7498/aps.60.077103
[18]	汪志刚, 张杨, 文玉华, 朱梓忠. ZnO原子链的结构稳定性和电子性质的第一性原理研究. , 2010, 59(3): 2051-2056. doi: 10.7498/aps.59.2051
[19]	倪建刚, 刘诺, 杨果来, 张曦. 第一性原理研究BaTiO3(001)表面的电子结构. , 2008, 57(7): 4434-4440. doi: 10.7498/aps.57.4434
[20]	宇霄, 罗晓光, 陈贵锋, 沈俊, 李养贤. 第一性原理计算XHfO3(X=Ba, Sr)的结构、弹性和电子特性. , 2007, 56(9): 5366-5370. doi: 10.7498/aps.56.5366

计量

文章访问数: 7306
PDF下载量: 989
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板