A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation Abstract: Ag-based semiconductors have been extensively employed as photocatalysts for several decades due to their excellent electronic properties, photochemical properties, and […]
Strain-induced novel properties of alloy nitride nanotubes Abstract: Nanotubes have become the focus of interest in recent years because of their unique properties that make them natural candidates for many devices. The junction of two […]
An experimental and theoretical approach on stability towards hydrolysis of triethyl phosphate and its effects on the microstructure of sol-gel-derived bioactive silicate glass Abstract: The sol-gel method is versatile and one of the well-established synthetic […]
Theoretical study of greenhouse gases on the zirconium oxide nanotube surface Abstract: Herein, density functional theory was used to investigate the zirconium oxide nanotube (SWZNT-c(1 1 1)) as a possible candidate for detection of greenhouse gases such […]
Theoretical study of sarin adsorption on (12,0) boron nitride nanotube doped with silicon atoms Abstract: Sarin gas is one of the most lethal nerve agent used in chemical warfare, which its detection is import to […]
Computational procedure to an accurate DFT simulation to solid state systems Abstract: The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in […]
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles Abstract: Cu2O low-index surfaces periodic models have been simulated based on density functional theory. The calculated surfaces energies allowed estimating the morphology by […]
Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3-xNbxO10 Abstract: KCa2Ta3 xNbxO10 samples were synthesized by solid-state reaction and evaluated on the hydroxylation of terephthalic acid under UVC irradiation. Computational simulations via DFT were carried out […]
Abstract: The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform such computational simulations. Although […]
Theoretical Study of the Structural Properties of the Lead Titanate Doped with Strontium Abstract: Combined experimental and theoretical approach to investigate the structural and electronic properties to Sr-doping lead titanate (PT:Sr) was carry out. It is […]
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