Predicted energetics and properties of rare-earth ferrites films grown on cubic (111)-and hexagonal (0001)-oriented substrates

被引：6
作者：
Zhao, Hong Jian [1 ,2 ,3 ]
Xu, Changsong [4 ,5 ]
Yang, Yurong [2 ,3 ]
Duan, Wenhui [4 ,5 ]
Chen, Xiang Ming [1 ]
Bellaiche, L. [2 ,3 ]
机构：
[1] Zhejiang Univ, Sch Mat Sci & Engn, Lab Dielect Mat, Hangzhou 310027, Zhejiang, Peoples R China
[2] Univ Arkansas, Inst Nanosci, Fayetteville, AR 72701 USA
[3] Univ Arkansas, Engn & Phys Dept, Fayetteville, AR 72701 USA
[4] Tsinghua Univ, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China
[5] Tsinghua Univ, Dept Phys, Collaborat Innovat Ctr Quantum Matter, Beijing 100084, Peoples R China
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2015年 / 27卷 / 48期
基金：
中国国家自然科学基金; 美国国家科学基金会;
关键词：
perovskites; hexagonal ferrites; epitaxial strain; first-principles; MULTIFERROICS; CRYSTAL;
D O I：
10.1088/0953-8984/27/48/485901
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
First-principles calculations are performed to compare the energetics of several phases, including hexagonal polar P6(3)cm and perovskite non-polar Pbnm-like states, of epitaxial RFeO3 films (with R = Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er and Lu) grown on different cubic (1 1 1)-and hexagonal (0 0 0 1)-oriented substrates. The P6(3)cm phase is found to be the ground state for large enough in-plane lattice parameters in all investigated RFeO3 films, and its polarization is tunable by the amount of epitaxial strain. Series of available substrates allowing the growth of hexagonal polar RFeO3 films, as well as other phenomena of fundamental and technological importance (e.g. different ground states and coexistence between several phases) are also predicted.
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页数：7
相关论文
共 35 条
[1]   Weak ferromagnetism in hexagonal orthoferrites RFeO3 (R = Lu, Er-Tb) [J].
Akbashev, A. R. ;
Semisalova, A. S. ;
Perov, N. S. ;
Kaul, A. R. .
APPLIED PHYSICS LETTERS, 2011, 99 (12)
[2]   Neutron powder diffraction study on the crystal and magnetic structures of BiCrO3 [J].
Belik, Alexei A. ;
Iikubo, Satoshi ;
Kodama, Katsuaki ;
Igawa, Naoki ;
Shamoto, Shinichi ;
Takayama-Muromachi, Eiji .
CHEMISTRY OF MATERIALS, 2008, 20 (11) :3765-3769
[3]   Coexistence of ferroelectric triclinic phases in highly strained BiFeO3 films [J].
Chen, Zuhuang ;
Prosandeev, S. ;
Luo, Z. L. ;
Ren, Wei ;
Qi, Yajun ;
Huang, C. W. ;
You, Lu ;
Gao, C. ;
Kornev, I. A. ;
Wu, Tom ;
Wang, Junling ;
Yang, P. ;
Sritharan, T. ;
Bellaiche, L. ;
Chen, Lang .
PHYSICAL REVIEW B, 2011, 84 (09)
[4]   Multiferroics: a magnetic twist for ferroelectricity [J].
Cheong, Sang-Wook ;
Mostovoy, Maxim .
NATURE MATERIALS, 2007, 6 (01) :13-20
[5]   Bulk magnetoelectricity in the hexagonal manganites and ferrites [J].
Das, Hena ;
Wysocki, Aleksander L. ;
Geng, Yanan ;
Wu, Weida ;
Fennie, Craig J. .
NATURE COMMUNICATIONS, 2014, 5
[6]   Strain dependence of polarization and piezoelectric response in epitaxial BiFeO3 thin films [J].
Daumont, C. ;
Ren, W. ;
Infante, I. C. ;
Lisenkov, S. ;
Allibe, J. ;
Carretero, C. ;
Fusil, S. ;
Jacquet, E. ;
Bouvet, T. ;
Bouamrane, F. ;
Prosandeev, S. ;
Geneste, G. ;
Dkhil, B. ;
Bellaiche, L. ;
Barthelemy, A. ;
Bibes, M. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (16)
[7]   Effect of epitaxial strain on the spontaneous polarization of thin film ferroelectrics [J].
Ederer, C ;
Spaldin, NA .
PHYSICAL REVIEW LETTERS, 2005, 95 (25)
[8]   MOSSBAUER STUDIES OF FE57 IN ORTHOFERRITES [J].
EIBSCHUTZ, M ;
SHTRIKMAN, S ;
TREVES, D .
PHYSICAL REVIEW, 1967, 156 (02) :562-+
[9]   Ferroelectric transition in YMnO3 from first principles -: art. no. 100103 [J].
Fennie, CJ ;
Rabe, KM .
PHYSICAL REVIEW B, 2005, 72 (10)
[10]   Strain engineering of perovskite thin films using a single substrate [J].
Janolin, P-E ;
Anokhin, A. S. ;
Gui, Z. ;
Mukhortov, V. M. ;
Golovko, Yu I. ;
Guiblin, N. ;
Ravy, S. ;
El Marssi, M. ;
Yuzyuk, Yu I. ;
Bellaiche, L. ;
Dkhil, B. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (29)
1234