Structural, elastic, electronic, magnetic and thermal properties of XFeO (X = mg, ca and Sr) materials.

This prediction evaluates the different physical characteristics of magnetic materials XFeO (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study of the compounds XFeO (X = Mg, Ca and Sr) shows that the ferromagnetic phase is the more stable ground state, where all the parameters of the network are given at equilibrium.

Effect of temperature and glass content on crystalline phases in porcelain sintered with recovered automotive glass.

In the pursuit of sustainable porcelain production, this research examines the potential of using recovered automotive glass as a substitute for traditional feldspar, specifically feldspar imported from Spain. Porcelain samples were sintered at different temperatures and with varied proportions of automotive glass. The crystalline phases formed post-sintering were determined through X-ray diffraction and quantified by dissolving the porcelain in concentrated hydrofluoric acid.

Prediction study of structural, electronic and optical properties of 4CHBrO Bis (m-bromobenzoyl) methane crystals.

By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the anhydrous 4CHBrO Bis (2-Bromobenzoyl) Methane crystals in (N°60) and (N°14) space group are investigated. All computations are determined by a generalized gradient approximation, local density approximation and an ultra-soft pseudopotential. The calculated equilibrium parameters are in good agreement with their available experimental data.

Ab-initio Study of structural, elastic, electronic and optical properties of hexahalometallate single crystals KXBr(X = Se, Pt).

Some physical properties of hexahalometallate KXBr(X = Se, Pt) were computed in the zinc blend structure using GGA-PBESOL. The cell constant of KSeBr and KPtBr is consistent to the experiment value quoted in the literature, where the error is 0.95% and 1%.

Predictive physical study of two different crystalline forms of glucose.

The GGA functional PW91 were used in order to predict the structural, electronic, optical and elastic properties of α and β of d- Glucose. Such compounds, in their solid form, are widely used in chemical and pharmaceutical industry. The pure crystalline forms of glucose α-d-glucose and β-d-glucose have the same space group (McDonald and Beevers, 1950) [1].