Role of H-bond along with oxygen and zinc vacancies in the enhancement of ferromagnetic behavior of ZnO films: An experimental and first principle-based study
“…eV calculated using the GGA+U method [43] with U=4.3 eV (at Zn sites), while the inset shows the optical absorption spectrum obtained from the same calculations. We have performed similar calculations for ZnO@TiO2 NRs, and observed a clear blue shift in band gap as compared to bare ZnO NRs.…”
“…eV calculated using the GGA+U method [43] with U=4.3 eV (at Zn sites), while the inset shows the optical absorption spectrum obtained from the same calculations. We have performed similar calculations for ZnO@TiO2 NRs, and observed a clear blue shift in band gap as compared to bare ZnO NRs.…”
“…The calculations were performed using 3x2x2 super cells for the pure CaTiO3 as well as those with vacancies at the Ca, Ti and O sites. The GGA+U exchange correlation functional was considered for all calculations [25,30]. From Figure 3 it is clear that an additional peak now been appears in between the conduction and the valance bands in TDOS [30,31] which is absent in pure CaTiO3.…”
Section: Bandgap Calculations Using Density Functional Theorymentioning
“…The self-consistent calculations were considered to be converged, when the total energy of the system is stable within 10 -3 mRy, forces per atom declined to less than 0.04 eV/A˚ and the energy convergence up to 5x10 -5 eV [12,26].…”
Section: Experimental and Computational Detailsmentioning
confidence: 99%
“…In most of the recent works, the main focus to obtain a sufficient level of photocurrent in the devices [10]. Doping and pressure can also lead to improved optoelectronic and electrical properties in semiconducting oxides based devices [10,12,13].…”
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