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Enlightening the impact of TM doping on structural, electronic and magnetic properties of ceria for ReRAM applications: a GGA + U study

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Abstract

Over the last few decades, despite significant advancements in oxide-based ReRAM (resistive random-access memory) devices, science and technology have faced many obstacles, notably, those relating to data, conducting filament rupture and device uniformity issues. The density functional theory technique based on the first-principles calculations is used to calculate structural, electronic and magnetic properties of pure CeO2, CeO2 + VO, Ce1-xTmxO2 + VO (Tm = Co, Ni). The effect of oxygen vacancy and transition metal doping on the electronic structures is investigated using generalized gradient approximation developed by Perdew, Burke and Ernzerhof. The role of oxygen vacancies has been evaluated in this study as they play an important role in the development as well as rapturing of conducting filaments. Pristine ceria (CeO2) has more structural stability compared to compounds with oxygen vacancies and transition metal doping. It is evident from energy band structures that additional states developed in CeO2 + VO and Ce1-xTmxO2 + VO (Tm = Co, Ni) compared to CeO2. These additional states result in enhanced conductivity of these compounds. From magnetic properties, we can explain that Ce1-xCoxO2 + VO have the highest magnetic moments compared to other compounds. CeO2 can be used effectively in various technological applications like catalysts, medicine, solar reactors, cosmetics, data storage, optics and energy storage applications, but here we are only interested in data storage (memory) applications.

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Acknowledgements

The authors extend their appreciation to the Research Center for Advanced Materials Science at King Khalid University for funding the work under grant number RCAMS/KKU/027-23.

Funding

Research Center for Advanced Materials Science, King Khalid University.

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Authors and Affiliations

  1. Department of Physics, Faculty of Engineering and Applied Sciences, RIPHAH International University, I-14 Campus Islamabad, Islamabad, Pakistan

    Shafaat Hussain Mirza & Sikander Azam

  2. Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, Republic of Korea

    Zeesham Abbas

  3. Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004 , 61413, Abha, Saudi Arabia

    Shabbir Muhammad

  4. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia

    Shabbir Muhammad

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  1. Shafaat Hussain Mirza
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Contributions

SHM contributed to study design and writing—original draft; SA contributed to acquisition of data and software; ZA contributed to supervision, data interpretation and conception.

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Correspondence to Zeesham Abbas.

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Mirza, S.H., Azam, S., Abbas, Z. et al. Enlightening the impact of TM doping on structural, electronic and magnetic properties of ceria for ReRAM applications: a GGA + U study. Chem. Pap. 77, 5481–5494 (2023). https://doi.org/10.1007/s11696-023-02879-0

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