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35.281  Articles
1 of 3.529 pages  |  10  records  |  more records»
This paper investigated the structural, optical, electronic and thermal characteristics of SrSnO3 perovskites that were calculated using the density functional theory. Software called WEIN2K is used to perform the calculation. According to our calculation... see more

The parameters of the spin-polarized electronic energy spectrum of ZnSe:T crystals (T = Ti, V, Cr, Mn, Fe, Co, Ni) are studied on the basis of a 2 × 2 × 2 supercell built on the basis of a ZnSe unit cell with a sphalerite structure. The supercell contains... see more

Two dimensional (2D) materials are currently gaining a lot of interest due to excellent properties that are different from their bulk structures. Single and few-layered of Transition metal dichalcogenides (TMDCs) have a bandgap that ranges between 1-2 eV,... see more

Half-Heusler compounds pose unusual behavior because of their variable band gap and as well as both metallic and semi-metallic nature. These compounds can be used in different applications on the basis of band gap tenability. We have discussed the structu... see more

Quantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). The geom... see more

In the present research, the structural, the relative stable, and the electronic properties of AlnLin (n = 2 – 12) clusters were investigated by density functional theory (DFT). By comparing the calculated values of Al2 and Li2 dimers ... see more

First-principle calculations have been performed to investigate the electronic structure and optical properties of ZnO co-doped with Nb and Ta. The three doping structures are set to: Zn0.9375Nb0.0625O, Zn0.9375Ta0.0625O and Zn0.875Nb0.0625Ta0.0625O. The ... see more

The binary alloys formed from the elements of Fe and Pd like FePd and Fe3Pd, have the strange electronic and magnetic properties, generally used in shape memory alloys, Computational chips, Medical purposes as well as modern technological uses. We used TB... see more

The electronic and optical properties of a-Al2O3 after induced by 3-keV Ar+ sputtering  have been studied quantitatively by use of reflection electron energy loss spectroscopy (REELS) spectra. The band gap values of a-Al2O3 was determined from the on... see more

1 of 3.529 pages  |  10  records  |  more records»