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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

Shafaat Hussain Mirza, Sikander Azam, Zeesham Abbas, and Shabbir Muhammad

Department of Physics, Faculty of Engineering and Applied Sciences, RIPHAH International University, Islamabad, Pakistan

 

E-mail: zeesham_66@yahoo.com

Received: 13 March 2023  Accepted: 14 May 2023

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.

Keywords: DFT; GGA + U; Ceria; ReRAM; Structural properties; Electronic properties; Magnetic properties

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-02879-0

 

Chemical Papers 77 (9) 5481–5494 (2023)

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