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The ceramics of spinel zinc orthotitanate (SZT) and perovskite zinc metatitanate (PZT) sintered at $$800^{\circ }\hbox {C}$$ 800∘C have been prepared using the high-energy ball milling technique. The structural and optical characterisation of the prepared samples has been performed using X-ray diffraction and Fourier transformation of infrared (FT-IR) spectroscopy analysis. The measurements of frequency-dependent...
The effect of methane adsorption on the electronic properties of a lead sulphide (PbS) cluster is investigated using density functional theory (DFT) when an oxygen molecule was previously adsorbed to the cluster. This paper studies how the pre-adsorption of oxygen influences the tendency of PbS cluster to adsorb $$\hbox {CH}_{4}$$ CH4 and variations of its electronic properties due to $$\hbox {CH}_{4}$$...
The structural, electronic, magnetic, thermal and elastic properties of Zn$$_{1-x}$$ 1-x TM$$_{x}$$ x Se (TM $$=$$ = Mn, Co and Fe) ternary alloys are investigated at x = 0, 0.25, 0.50, 0.75 and 1.00 in the zincblende (B3) phase. The calculations are performed using all-electron full-potential linearised augmented plane-wave (FP-LAPW) method within the framework of the density functional theory (DFT)...
Recently, arsenene, having a monolayer honeycomb structure of grey arsenic, has been manufactured successfully. Motivated by this, here we have calculated the electronic properties and stability of arsenene by employing the first-principles method for calculations. We have considered two different structures, namely planar and puckered. Based on the analysis, the puckered structure was found to be...
Functionalisation of nitrogen–nitrogen bonds of antisite defective boron nitride nanotubes (BNNTs), including exchange antisite defect which is produced by the rotation of BN bond, and substitutional antisite defect which is formed by substitution of an N with B, is investigated through their interaction with a $$\mathrm{B}^{-}_{6}$$ B6- cluster. The smaller defect formation energies for the substitutional...
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