TiO2 exists naturally in three crystalline forms: Anatase, rutile, brookite, and TiO2 (B). These
polymorphs exhibit different properties and consequently different photocatalytic …

Following the recent classification by the European Commission of some elements as critical
raw materials (CRM), there is an increasing interest in the development of CRM-free thin film …

In this work, to study the optical properties of orthorhombic perovskites of the CsSnBr 3-x I x
system, spin-orbital and spin-polarized quantum chemical calculations were carried out in …

In this study, we considered the structural stability, electronic properties, and phonon
dispersion of the cubic (c-ZrO2), tetragonal (t-ZrO2), and monoclinic (m-ZrO2) phases of …

Within the framework of the density functional theory (DFT) using the Wien2k package and
the method of linear extended plane waves (FP-LAPW), quantum mechanical calculations …

In this study, by means of quantum-chemical calculations within the framework of density
functional theory, we considered a number of structural and electronic properties of …

In this work, we have studied the geometric structure and electronic and optical properties of
Cu2ZnSn (S1-xSex) 4 nanocrystals where x= 0, 0.25, 0.50, 0.75, 1.00 by the quantum …

In this work, by means of quantum-chemical calculations within the framework of density
functional theory, the considered several structural and electronic properties of nanocrystals …

The energy bands and band gaps of Cu 2 NiXS 4 (X​=​ Sn, Ge, Si) semiconductor
materials have been studied and analyzed by using quantum-chemical calculations within …

Barium mono-ferrite (BaFe2O4) and barium hexa-ferrite (BaFe12O19) nanoparticles were
produced by the sol–gel auto-combustion method. The prepared nanoparticles were …