Electronic, magnetic and optical properties of transition metal doped Nd2O3: A DFT insight

• Published in: Computational and theoretical chemistry 2023-02, Vol.1220, p.114016, Article 114016
• Main Authors: Banerjee, Priyanka, Mukhopadhyay, K.
• Format: Article
• Language: English
• Subjects: Band Structure Calculations; Density Functional Theory; Electronic Structure; Fermi Energy; First-principles; Rare Earth Sesquioxide
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2022.114016

[Display omitted] •A DFT study using Quantum-Espresso.•Transition metal doped rare earth neodymium sesquioxide (Nd2O3).•Perdew–Burke–Ernzerhof exchange correlation functional.•Density of states specify enhanced magnetic properties in doped Nd2O3.•Optical properties are well modulated by transition metal atom. The structural, electronic, magnetic, and optical properties of transition metal doped rare earth neodymium sesquioxide (Nd2XO3, where X  = Co, Cr, Mn, Ni, and Zn) were investigated here by first-principles simulations considering the density functional theory (DFT) framework. Comparing the energy band structures, density of states, and the overall charge density distribution, we have seen that the transition metal doping improves the application of the Nd2O3 (NDO) in many technological aspects. Spin-polarized calculations were quite satisfactorily described, and from this theoretical interpretation using DFT we’ve fruitfully explained the mechanism behind the magnetic behavior of all doped samples. The electronic and optical properties of doped NDO samples were well-tuned by transition metal atoms. Finally, we have observed that the values of total magnetization of transition metal substituted NDO samples were substantially enhanced compared to that of pure NDO, which would be very attractive in diverse applications.