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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.
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Keywords:
- BiXO3 /
- structural stability /
- first-principles
[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]
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[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
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[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 物理学报 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
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[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 物理学报 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 原子与分子物理学报 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 物理学报 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
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