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Investigations on electronic structure of YMnO3 by electron energy loss spectra and first-principle calculations

  • S. Wang (a1), J. Cai (a2), H. D. Xu (a1), H. L. Tao (a1), Y. Cui (a1), Z. H. Zhang (a1), B. Song (a3), S. M. Liu (a1) and M. He (a1)...


Crystal structure and electronic structure of YMnO3 were investigated by X-ray diffraction and transmission electron microscopy related techniques. According to the density of states (DOS), the individual interband transitions to energy loss peaks in the low energy loss spectrum were assigned. The hybridization of O 2p with Mn 3d and Y 4d analyzed by the partial DOS was critical to the ferroelectric nature of YMnO3. From the simulation of the energy loss near-edge structure, the fine structure of O K-edge was in good agreement with the experimental spectrum. The valence state of Mn (+3) in YMnO3 was determined by a comparison between experiment and calculations.


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Babu, J. B., He, M., and Zhang, D. F. (2007). “Enhancement of ferroelectric properties of Na1/2Bi1/2TiO3-BaTiO3 single crystals by Ce dopings,” Appl. Phys. Lett. 90, 102901.
Bi, K., Wang, X. Y., Hao, Y. N., Lei, M., Dong, G. Y., and Zhou, J. (2019). “Wideband slot-coupled dielectric resonator-based filter,” J. Alloys Compd. 785, 12641269.
Cho, D. Y., Kim, J. Y., Park, B. G., Rho, K. J., Park, J. H., Noh, H. J., and Kim, B. J. (2007). “Ferroelectricity driven by Y d0-ness with rehybridization in YMnO3,” Phys. Rev. Lett. 98, 217601.
Cohen, R. E. (1992). “Origin of ferroelectricity in perovskite oxides,” Nature. 358, 136138.
Du, Y. X., Lei, M., Chen, X. L., and Zhang, D. F. (2008). “Influence of 90° domain switching on the physical properties of tetragonal barium titanate single crystals,” Physica B. 403, 30183021.
Egerton, R. F. (2009). “Electron energy-loss spectroscopy in the TEM,” Rep. Prog. Phys. 72, 16502.
Egerton, R. F., Crozier, P. A., and Rice, P. (1987). “Electron energy-loss spectroscopy and chemical change,” Ultramicroscopy. 23, 305312.
Erni, R., and Browning, N. D. (2005). “Valence electron energy-loss spectroscopy in monochromated scanning transmission electron microscopy,” Ultramicroscopy. 104, 176192.
Filippetti, A., and Hill, N. A. (2002). “Coexistence of magnetism and ferroelectricity in perovskites,” Phys. Rev. B. 65, 195120.
Ghosez, P., Michenaud, J.-P., and Gonze, X. (1998). “Dynamical atomic charges: The case of ABO3compounds,” Phys. Rev. B. 58, 6224.
Gibbs, A. S., Knight, K. S., and Lightfoot, P. (2011). “High-temperature phase transitions of hexagonal YMnO3,” Phys. Rev. B. 83, 955.
He, X., Luan, S. Z., Wang, L., Wang, R. Y., Du, P., Xu, Y. Y., Yang, H. J., Wang, Y. G., Huang, K., and Lei, M. (2019). “Facile loading mesoporous Co3O4 on nitrogen doped carbon matrix as an enhanced oxygen electrode catalyst,” Mater. Lett. 244, 7882.
Huang, Z. J., Cao, Y., Sun, Y. Y., Xue, Y. Y., and Chu, C. W. (1997). “Coupling between the ferroelectric and antiferromagnetic orders in YMnO3,” Phys. Rev. B. 56, 2623.
Ikeno, H., and Mizoguchi, T. (2017). “Basics and applications of ELNES calculations,” Microscopy. 66, 305327.
Kim, Y. J., Bhatnagar, A., Pippel, E., Alexe, M., and Hesse, D. (2014). “Microstructure of highly strained BiFeO3 thin films: transmission electron microscopy and electron-energy loss spectroscopy studies,” J. Appl. Phys. 115, 043526.
Kimura, T., Goto, T., Shintani, H., Ishizaka, K., Arima, T., and Tokura, Y. (2003). “Magnetic control of ferroelectric polarization,” Nature. 426, 5558.
Lima, A. F., and Lalic, M. V. (2013). “Analysis of orbital hybridization in the magnetoelectric YMnO3 crystal from first principles calculations,” IEEE Trans. Magn. 49, 46874690.
Lin, S., Bai, X. P., Wang, H. Y., Wang, H. L., Song, J. N., Huang, K., Wang, C., Wang, N., Li, B., Lei, M., and Wu, H. (2017). “Roll-to-roll production of transparent silver nanofiber network electrode for flexible electrochromic smart windows,” Adv. Mater. 29, 1703238.
Lin, S., Wang, H. Y., Zhang, X. N., Wang, D., Zu, D., Song, J. N., Liu, Z. L., Huang, Y., Huang, K., Tao, N., Li, Z. W., Bai, X. P., Li, B., Lei, M., Yu, Z. F., and Wu, H. (2019a). “Direct spray-coating of highly robust and transparent Ag nanowires for energy saving windows,” Nano Energy. 62, 111116.
Lin, S., Wang, H. Y., Wu, F., Wang, Q. M., Bai, X. P., Zu, D., Song, J. N., Wang, D., Liu, Z. L., Li, Z. W., Tao, N., Huang, K., Lei, M., Li, B., and Wu, H. (2019b). “Room-temperature production of silver-nanofiber film for large-area, transparent and flexible surface electromagnetic interference shielding,” Flexible Electron. 3, 6.
Liu, S. H., Huang, J. C. A., and Qi, X. D. (2011). “Structural transformation and charge transfer induced ferroelectricity and magnetism in annealed YMnO3,” AIP Adv. 1, 032173.
Malo, S., and Maignan, A. (2012). “Co-substitution at the Mn-site in YMnO3: structural stability and physical properties,” Mater. Res. Bull. 47, 974979.
Nishida, S. J., Kobayashi, S. S., Kumamoto, A., Ikeno, H., Mizoguchi, T., Tanaka, I., Ikuhara, Y. C., and Yamamoto, T. (2013). “Effect of local coordination of Mn on Mn–L2,3 edge electron energy loss spectrum,” J. Appl. Phys. 114, 054906.
Perdew, J. P., Burke, K., and Ernzerhof, M. (1996). “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 38653868.
Prikockyte, A., Bilc, D., Hermet, P., Dubourdieu, C., and Ghosez, P. (2011). “First-principle calculations of the structural and dynamical properties of ferroelectric YMnO3,” Phys. Rev. B. 84, 214301.
Quhe, R. G., Liu, J. C., Wu, J. X., Yang, J., Wang, Y. Y., Li, Q. H., Li, T. R., Yang, J. B., Peng, H. L., Lei, M., and Lu, J. (2019). “High-performance Sub-10 nm monolayer Bi2O2Se transistors,” Nanoscale. 11, 532540.
Rafferty, B., Pennycook, S., and Brown, L. M. (2000). “Zero loss peak deconvolution for bandgap EEL spectra,” J. Electron. Microsc. 49, 517524.
Salazar-Kuri, U., Mendoza, M. E., and Siqueiros, J. M. (2012). “Phase transition in multiferroic YMnO3 and its solid solution YMn(0.93)Fe(0.07)O3,” Physica B. 407, 35513554.
Schmid, H. K., and Mader, W. (2006). “Oxidation states of Mn and Fe in various compound oxide systems,” Micron. 37, 426432.
Sotero, W., Lima, A. F., and Lalic, M. V. (2015). “Analysis of the Mn–O and Y–O bonds in paraelectric and ferroelectric phase of magnetoelectric YMnO3 from the first principles calculations,” J. Alloys Compd. 649, 285290.
Varela, M., Oxley, M. P., Luo, W., Tao, J., Watanabe, M., Lupini, A. R., Pantelides, S. T., and Pennycook, S. J. (2009). “Atomic-resolution imaging of oxidation states in manganites,” Phys. Rev. B. 79, 085117.
Wang, H., Liu, R. P., Li, Y. T., Lu, X. J., Wang, Q., Zhao, S. Q., Yuan, K. J., Cui, Z. M., Li, X., Xin, S., Zhang, R., Lei, M., and Lin, Z. Q. (2018). “Durable and efficient hollow porous oxide spinel microspheres for oxygen reduction,” Joule. 2, 337348.
Wang, S., Xu, H. D., Cai, J., Wang, Y. P., Tao, H. L., Cui, Y., He, M., Song, B., and Zhang, Z. H. (2019a). “Electronic structure of multiferroic BiFeO3: electron energy-loss spectroscopy and first-principles study,” Micron. 120, 4347.
Wang, X. T., Cui, Y., Li, T., Lei, M., Li, J. B., and Wei, Z. M. (2019b). “Recent advances in the functional 2D photonic and optoelectronic devices,” Adv. Opt. Mater. 7, 1801274.
Zhang, Z. H., Qi, X. Y., Jian, J. K., and Duan, X. F. (2006). “Investigation on optical properties of ZnO nanowires by electron energy-loss spectroscopy,” Micron. 37, 229233.
Zhang, Z. H., Yang, J. J., He, M., Wang, X. F., and Li, Q. (2008). “Electronic structure of a potential optical crystal YBa3B9O18: experiment and theory,” Appl. Phys. Lett. 92, 171903.
Zhang, Q. H., Guo, S. D., Ge, B. H., Chen, P., Yao, Y., Wang, L. J., and Gu, L. (2014). “A new ferroelectric phase of YMnO3 induced by oxygen-vacancy ordering,” J. Am. Ceram. Soc. 97, 12641268.



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