• L B DRISSI

Articles written in Bulletin of Materials Science

• Stability, magnetic and electronic properties of SiC sheet doped with B, N, Al and P

Using DFT-based calculations, we study chemical doping of silicene–graphene hybrid with (B, N, Al and P).Planar structure of SiC sheet remains unaffected on doping and all the systems are stable. P andNdopants are strongly bondedto the hybrid compared with Al and N. Charge transfer calculations show that (B,N)/(Al,P) behave like acceptors/donors,respectively. All configurations retain the semi-conductor character of pure SiC and show magnetic order. Curie temperatureis determined for the ferromagnetic structures. These results provide the possibility of tuning the gap and inducing magnetismin SiC as required for future applications.

• Fluorite-type phase of TiO$_2$ (co)-doped with (Co, Nb and Ru): first-principles calculations

In this work, the effect of cobalt, niobium and ruthenium, as single and double impurities, on the structural, magnetic and electronic properties of titanium dioxide (TiO$_2$) is investigated on the basis of the Korringa Kohn Rostoker (KKR) method in combination with the coherent potential approximation (CPA). The exchange-correlation term is addressed within the generalized gradient approximation (GGA). The densities of states demonstrate a clear development of half-metallic (HM) behaviour with high spin polarization at the Fermi level (up to 100%) for the case of doping with cobalt. Furthermore, co-doping (Nb, Ru) increases the Curie temperature of TiO$_2$ to the maximum values of 542 and 440 K reached for Nb and Ru co-doped TiCoO$_2$, respectively. In these compounds, the super-exchange and doubleexchange interaction mechanisms explain the stability of ferromagnetic (FM) and anti-ferromagnetic (AFM) orders. Ourfindings confirm that these new materials have an enhanced potential for spintronic devices.

• # Bulletin of Materials Science

Volume 44, 2021
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020

Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019

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