Electronic structure of potassium - doped

Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals

The structural and density state calculation of B Nitrogen doped silicene nano flake

In this paper, we study the effect of single Boron/Nitrogen impurityatom on electronic properties of a silicene nano flake. Our calculations are basedon density functional theory by using Gaussian package. Here, one Si atom insilicene nano flake substitutes with a Boron/Nitrogen atom. The results show thatsubstitution of one Si atom with single Boron/Nitrogen atom increases distanceof impurity ...

Density Functional Studies on Crystal Structure and electronic properties of Potassium Alanate as a candidate for Hydrogen storage

Potassium Alanate is one of the goal candidates for hydrogen storage during past decades. In this report, initially the Density Functional Theory was applied to simulate the electronic and structural characteristic of the experimentally known KAlH4 complex hydride. The relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...

Effect of Crystalline Size on the Structure of Copper Doped Zirconia Nanopaticles Synthesized via Sol-Gel

The stabilized zirconia with different Cu contents synthesized via sol- gel method. The samples were prepared by hydrolysis and condensation of orgnomatelic sol. After that the result gels were dried at 80 °C and then calcined at various temperatures.  ِ The differential thermal analysis (DTA), X-ray diffraction (XRD), field emission scanning electronic microscopy (FESEM) and transmission el...

Band structure and many body effects in graphene

We have determined the electronic bandstructure of clean and potassium-doped single layer graphene, and fitted the graphene π bands to a oneand three-near-neighbor tight binding model. We characterized the quasiparticle dynamics using angle resolved photoemission spectroscopy. The dynamics reflect the interaction between holes and collective excitations, namely plasmons, phonons, and electron-h...