Abstract
Int this paper, we study the process of changing the polarization of hafnium oxide crystals in the orthorhombic phase associated with the gradual weakening of polarization effects in FeRAM elements based on thin films of hafnium oxide HfO2. To solve the problem, quantum mechanical calculations of the structure of orthorhombic hafnium oxide are performed, a possible way of crystal restructuring during a change in polarization when a voltage is applied is identified, and its optimization is carried out using the elastic band method. The values of the change in polarization and the energy barrier of the corresponding transition are obtained. The stability of this transition is studied. The results of a series of computational experiments using high-performance computing systems of hybrid architecture based on the Center for Collective Use at the Federal Research Center “Computer Science and Control” are presented. An analysis of the results shows that, despite the low energy barrier of the transition, the probability of a spontaneous change in polarization is low due to the impossibility of changing the polarization of an individual cell with no allowance for the effect of the polarizations of the neighboring cells.
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REFERENCES
Shaw, T.M., Trolier-McKinstry, S., and McIntyre, P.C., The properties of ferroelectric films at small dimensions, Annu. Rev. Mater. Sci., 2000, vol. 30, no. 1, pp. 263–298. https://doi.org/10.1146/annurev.matsci.30.1.263
Nuraje, N. and Su, K., Perovskite ferroelectric nanomaterials, Nanoscale, 2013, vol. 5, no. 19, p. 8752. https://doi.org/10.1039/c3nr02543H
Liu, H. and Yang, X., A brief review on perovskite multiferroics, Ferroelectrics, 2017, vol. 507, no. 1, pp. 69–85. https://doi.org/10.1080/00150193.2017.1283171
Gao, W., Zhu, Yi., Wang, Ya., Yuan, G., and Liu, J.-M., A review of flexible perovskite oxide ferroelectric films and their application, J. Materiomics, 2020, vol. 6, no. 1, pp. 1–16. https://doi.org/10.1016/j.jmat.2019.11.001
Schroeder, U., Park, M.H., Mikolajick, T., and Hwang, Ch.S., The fundamentals and applications of ferroelectric HfO2, Nat. Rev. Mater., 2022, vol. 7, no. 8, pp. 653–669. https://doi.org/10.1038/s41578-022-00431-2
Park, M.H., Lee, Yo.H., Mikolajick, T., Schroeder, U., and Hwang, Ch.S., Review and perspective on ferroelectric HfO2-based thin films for memory applications, MRS Commun., 2018, vol. 8, no. 3, pp. 795–808. https://doi.org/10.1557/mrc.2018.175
Mikolajick, T., Müller, S., Schenk, T., Yurchuk, E., Slesazeck, S., Schröder, U., Dünkel S., Flachowsky, S., van Bentum, R., Kolodinski, S., Polakowski, P., and Müller, J., Doped hafnium oxide–An enabler for ferroelectric field effect transistors, Adv. Sci. Technol., 2014, vol. 95, pp. 136–145. https://doi.org/10.4028/www.scientific.net/ast.95.136
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Dal Corso, A., De Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A., Smogunov, A., Umari, P., and Wentzcovitch, R., QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter., 2009, vol. 21, no. 39, p. 395502. https://doi.org/10.1088/0953-8984/21/39/395502
Dal Corso, A., Pseudopotentials periodic table: From H to Pu, Comput. Mater. Sci., 2014, vol. 95, pp. 337–350. https://doi.org/10.1016/j.commatsci.2014.07.043
Henkelman, G., Uberuaga, B.P., and Jónsson, H., A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys., 2000, vol. 113, no. 22, pp. 9901–9904. https://doi.org/10.1063/1.1329672
Resta, R., Polarization as a Berry phase, Europhysics News, 1997, vol. 28, no. 1, pp. 18–20. https://doi.org/10.1007/s00770-997-0018-4
ACKNOWLEDGMENTS
The work was carried out using the infrastructure of the Center for Collective Use “High-Performance Computing and Big Data” (CKP “Informatics”) at the Federal Research Center “Computer Science and Control,” Russian Academy of Sciences (Moscow). The authors thank Professor A.G. Italiantsev, Dr. Sci. (Phys.-Math.), for setting the problem and his advice on the research topic.
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This work was supported by ongoing institutional funding. No additional grants to carry out or direct this particular research were obtained.
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Translated by A. Ivanov
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Zhuravlev, A.A., Abgaryan, K.K. & Reviznikov, D.L. Quantum Mechanical Simulation of Polarization Switching in HfO2 Crystals. Russ Microelectron 52, 805–809 (2023). https://doi.org/10.1134/S1063739723080127
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DOI: https://doi.org/10.1134/S1063739723080127