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Zhao HJ, Xu C, Yang Y, et al. Predicted energetics and properties of rare-earth ferrites films grown on cubic (111)- and hexagonal (0001)-oriented substrates. J Phys Condens Matter. 2015;27(48):485901doi: 10.1088/0953-8984/27/48/485901.
Zhao, H. J., Xu, C., Yang, Y., Duan, W., Chen, X. M., & Bellaiche, L. (2015). Predicted energetics and properties of rare-earth ferrites films grown on cubic (111)- and hexagonal (0001)-oriented substrates. Journal of physics. Condensed matter : an Institute of Physics journal, 27(48), 485901. https://doi.org/10.1088/0953-8984/27/48/485901
Zhao, Hong Jian, et al. "Predicted energetics and properties of rare-earth ferrites films grown on cubic (111)- and hexagonal (0001)-oriented substrates." Journal of physics. Condensed matter : an Institute of Physics journal vol. 27,48 (2015): 485901. doi: https://doi.org/10.1088/0953-8984/27/48/485901
Zhao HJ, Xu C, Yang Y, Duan W, Chen XM, Bellaiche L. Predicted energetics and properties of rare-earth ferrites films grown on cubic (111)- and hexagonal (0001)-oriented substrates. J Phys Condens Matter. 2015 Dec 09;27(48):485901. doi: 10.1088/0953-8984/27/48/485901. Epub 2015 Nov 16. PMID: 26569160.
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J Phys Condens Matter. 2015 Dec 09;27(48):485901. doi: 10.1088/0953-8984/27/48/485901. Epub 2015 Nov 16.

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

Journal of physics. Condensed matter : an Institute of Physics journal

Hong Jian Zhao, Changsong Xu, Yurong Yang, Wenhui Duan, Xiang Ming Chen, L Bellaiche

Affiliations

  1. Laboratory of Dielectric Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People's Republic of China. Institute for Nanoscience and Engineering and Physics Department, University of Arkansas, Fayetteville, AR 72701, USA.

PMID: 26569160 DOI: 10.1088/0953-8984/27/48/485901

Abstract

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 P63cm 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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