Please wait a minute...
Chin. Phys. B, 2013, Vol. 22(3): 037101    DOI: 10.1088/1674-1056/22/3/037101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Phase transition and thermodynamic properties of BiFeO3 from first-principles calculations

Li Qiang (李强), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯)
Key Laboratory of Computational Physics of Sichuan Province, Yibin University, Yibin 644000, China
Abstract  The first-principles projector-augmented wave method employing quasi-harmonic Debye model, is applied to investigate the thermodynamic properties and the phase transition between the trigonal R3c structure and the orthorhombic Pnma structure. It is found that at ambient temperature, the phase transition from the trigonal R3c phase to the orthorhombic Pnma phase is a first-order antiferromagnetic–nonmagnetic and insulator–metal transition, and occurs at 10.56 GPa, which is in good agreement with experimental data. With increasing temperature, the transition pressure decreases almost linearly. Moreover, the thermodynamic properties including Grüneisen parameter, heat capacity, entropy, and the dependences of thermal expansion coefficient on temperature and pressure are also obtained.
Keywords:  first-principles calculation      BiFeO3      thermodynamic property      phase transition  
Received:  04 July 2012      Revised:  15 August 2012      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  64.70.K-  
  65.40.-b (Thermal properties of crystalline solids)  
Fund: Project supported by the Foundation of Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics, China and the Science and Research Foundation of Educational Committee of Sichuan Province, China (Grant No. 09ZC048).
Corresponding Authors:  Wang Fan-Hou     E-mail:  wslypq@126.com

Cite this article: 

Li Qiang (李强), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯) Phase transition and thermodynamic properties of BiFeO3 from first-principles calculations 2013 Chin. Phys. B 22 037101

[1] Fischer P, Polomska M, Sosnowska I and Szymanski M 1980 J. Phys. C 13 1931
[2] 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 and Ramesh R 2003 Science 299 1719
[3] Kornev I A, Lisenkov S, Haumont R, Dkhil B and Bellaiche L 2007 Phys. Rev. Lett. 99 227602
[4] Ihlefeld J F, Podraza N J, Liu Z K, Rai R C, Xu X, Heeg T, Chen Y B, Li J, Collins R W, Musfeldt J L, Pan X Q, Schubert J, Ramesh R and Schlom1 D G 2008 Appl. Phys. Lett. 92 142908
[5] Ramesh R and Spaldin N A 2007 Nat. Mater. 6 21
[6] Venevtsev Y N, Gagulin V V and Viscov A S 1995 Ferroelectrics 167 289
[7] Gavriliuk A G, Struzhkin V V, Lyubutin I S, Ovchinnikov S G, Hu M Y and Chow P 2008 Phys. Rev. B 77 155112
[8] Gavriliuk A G, Struzhkin V V, Lyubutin I S, Trojan A, Hu M Y and Chow P 2006 MRS Proceedings 987 0987-PP05-02
[9] Gavriliuk A G, Struzhkin V V, Lyubutin I S, Hu M Y and Mao H K 2005 JETP Lett. 82 224
[10] Gavriliuk A G, Lyubutin I S and Struzhkin V V 2007 JETP Lett. 86 532
[11] Scott J F, Palai R, Kumar A, Singh M K, Murari N M, Karan N K and Katiyar R S 2008 J. Am. Cer. Soc. 91 1762
[12] González-Vázquez O E and íñiguez J 2009 Phys. Rev. B 79 064102
[13] Haumont R, Bouvier P, Pashkin A, Rabia K, Frank S, Dkhil B, Crichton W A, Kuntscher C A and Kreisel J 2009 Phys. Rev. B 79 184110
[14] Ravindran P, Vidya R, Kjekshus A, Fjellv\aag H and Eriksson O 2006 Phys. Rev. B 74 224412
[15] Liu L, Wei J J, An X Y, Wang X M, Liu H N and Wu W D 2011 Chin. Phys. B 20 106201
[16] Yu B H and Chen D 2011 Chin. Phys. B 20 030508
[17] Yu J X, Fu M, Ji G F and Chen X R 2009 Chin. Phys. B 18 269
[18] Zhang W, Cheng Y, Zhu J and Chen X R 2009 Chin. Phys. B 18 1207
[19] Wu J H, Zhao X L, Song Y L and Wu G D 2011 Int. J. Mod. Phys. B 25 1393
[20] Liu R and Shang J X 2012 Modelling Simul. Mater. Sci. Eng. 20 035020
[21] Pugh S F 1954 Philos. Mag. 45 823
[22] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[23] Perdew J P, Chevary J A and Vosko S H 1992 Phys. Rev. B 46 6671
[24] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[25] Blanco M A, Pendas A M and Francisco E J 1996 J. Mol. Struct. THEOCHEM. 368 245
[26] Birch F 1947 Phys. Rev. 71 809
[27] Wang J, Neaton J B, Zheng H, Nagarajan V, Ogale S B, Liu B, Viehland D, Schlom D G, Waghmare U V, Spaldin N A, Rabe K M, Wuttig M and Ramesh R 2003 Science 299 1719
[28] Neaton J B, Ederer C, Waghmare U V, Spaldin N A and Rabe K M 2005 Phys. Rev. B 71 014113
[29] Hermet P, Goffinet M, Kreisel J and Ghosez P 2007 Phys. Rev. B 75 220102
[30] Ricinschi D, Yun K Y and Okuyama M 2006 J. Phys.: Condens. Matter 18 L97
[31] Kubel F and Schmid H 1990 Acta Crystallogr. B 46 698
[32] Reyes A, Vega C D L, Fuentes M E and Fuentes L J 2007 J. Eur. Ceram. Soc. 27 3709
[33] Kubel F and Schmid H 1990 Acta Crystallogr. B 46 698
[34] Higuchi T, Liu Y S, Yao P, Glans P A, and Guo J H 2008 Phys. Rev. B 78 085106
[35] Wang H, Zheng Y, Cai M Q, Huang H T and Chan H L W 2009 Solid State Commun. 149 641
[36] Hu Y F, Jiang G, Meng D Q and Kong F J 2010 Acta Phys. Chim. Sin. 26 1664
[37] Lu J, Gunther A, Schrettle F, Mayr F, Krohns S, Lunkenheimer P, Pimenov A, Travkin V D, Mukhin A A and Loidl A 2010 Eur. Phys. J. B 75 451
[38] Amirov A A, Batdalov A B, Kallaev S N, Omarov Z M, Verbenko I A, Razumovskaya O N, Reznichenko L A and Shilkina L A 2009 Phys. Solid State 51 1189
[39] Phapale S, Mishra R and Das D 2008 J. Nucl. Mater. 373 137
[40] Chen J R, Wang W L, Li J B and Rao G H 2008 J. Alloy. Compd. 459 66
[41] Wang Y, Saal J E, Wu P P, Wang J J, Shang S L, Liu Z K and Chen L Q 2011 Acta Mater. 59 4229
[42] Anderson O L and Zou K 1989 Phys. Chem. Miner. 16 642
[1] First-principles study of the bandgap renormalization and optical property of β-LiGaO2
Dangqi Fang(方党旗). Chin. Phys. B, 2023, 32(4): 047101.
[2] Tailoring of thermal expansion and phase transition temperature of ZrW2O8 with phosphorus and enhancement of negative thermal expansion of ZrW1.5P0.5O7.75
Chenjun Zhang(张晨骏), Xiaoke He(何小可), Zhiyu Min(闵志宇), and Baozhong Li(李保忠). Chin. Phys. B, 2023, 32(4): 048201.
[3] Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN
Chao Wu(吴超), Chenhan Liu(刘晨晗). Chin. Phys. B, 2023, 32(4): 046502.
[4] Topological phase transition in network spreading
Fuzhong Nian(年福忠) and Xia Zhang(张霞). Chin. Phys. B, 2023, 32(3): 038901.
[5] Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal
Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Chin. Phys. B, 2023, 32(3): 037103.
[6] Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations
Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Chin. Phys. B, 2023, 32(3): 036803.
[7] Single-layer intrinsic 2H-phase LuX2 (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect
Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(3): 037306.
[8] Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K
Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[9] Liquid-liquid phase transition in confined liquid titanium
Di Zhang(张迪), Yunrui Duan(段云瑞), Peiru Zheng(郑培儒), Yingjie Ma(马英杰), Junping Qian(钱俊平), Zhichao Li(李志超), Jian Huang(黄建), Yanyan Jiang(蒋妍彦), and Hui Li(李辉). Chin. Phys. B, 2023, 32(2): 026801.
[10] First-principles prediction of quantum anomalous Hall effect in two-dimensional Co2Te lattice
Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(2): 027101.
[11] Magnetocaloric properties and Griffiths phase of ferrimagnetic cobaltite CaBaCo4O7
Tina Raoufi, Jincheng He(何金城), Binbin Wang(王彬彬), Enke Liu(刘恩克), and Young Sun(孙阳). Chin. Phys. B, 2023, 32(1): 017504.
[12] Prediction of flexoelectricity in BaTiO3 using molecular dynamics simulations
Long Zhou(周龙), Xu-Long Zhang(张旭龙), Yu-Ying Cao(曹玉莹), Fu Zheng(郑富), Hua Gao(高华), Hong-Fei Liu(刘红飞), and Zhi Ma(马治). Chin. Phys. B, 2023, 32(1): 017701.
[13] Configurational entropy-induced phase transition in spinel LiMn2O4
Wei Hu(胡伟), Wen-Wei Luo(罗文崴), Mu-Sheng Wu(吴木生), Bo Xu(徐波), and Chu-Ying Ouyang(欧阳楚英). Chin. Phys. B, 2022, 31(9): 098202.
[14] Effect of f-c hybridization on the $\gamma\to \alpha$ phase transition of cerium studied by lanthanum doping
Yong-Huan Wang(王永欢), Yun Zhang(张云), Yu Liu(刘瑜), Xiao Tan(谈笑), Ce Ma(马策), Yue-Chao Wang(王越超), Qiang Zhang(张强), Deng-Peng Yuan(袁登鹏), Dan Jian(简单), Jian Wu(吴健), Chao Lai(赖超), Xi-Yang Wang(王西洋), Xue-Bing Luo(罗学兵), Qiu-Yun Chen(陈秋云), Wei Feng(冯卫), Qin Liu(刘琴), Qun-Qing Hao(郝群庆), Yi Liu(刘毅), Shi-Yong Tan(谭世勇), Xie-Gang Zhu(朱燮刚), Hai-Feng Song(宋海峰), and Xin-Chun Lai(赖新春). Chin. Phys. B, 2022, 31(8): 087102.
[15] Characterization of topological phase of superlattices in superconducting circuits
Jianfei Chen(陈健菲), Chaohua Wu(吴超华), Jingtao Fan(樊景涛), and Gang Chen(陈刚). Chin. Phys. B, 2022, 31(8): 088501.
No Suggested Reading articles found!