In this paper, we present calculations for different parameters of quantum dot infrared photodetectors. We considered a structure which includes quantum dots with large conduction-band-offset materials (GaN/AlGaN). Single band effective mass approximation has been applied in order to calculate the electronic structure. Throughout the modeling, we tried to consider the limiting factors which dec...

Recently synthesized industrially significant perovskites Cs3Cu2X5 (X=Cl,Br,I) are subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This study explores various physical features, including structural, optical, thermodynamic, elastic, mechanical, and electronic properties. There is strong correlation between optimized structure parameters existing experimen...

To explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. The electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. The graphene with the most stable configuration defect named as SW defect is considered. The hig...

We present a detailed ab initio study of the electronic and structural properties of the recently discovered R8 phase of silicon. Within the framework of density-functional theory in the local-density approximation and using pseudopotentials with a plane-wave basis, we study the energetics of the R8 phase compared to the other tetrahedrally bonded diamond, b-Sn, and BC8 phases. The bonding prop...

We present the structural, electronic and superconducting properties of Li2B2 under pressure within the framework of the density functional theory. The structural parameters, electronic band structure, phonon frequency of the E2g phonon mode and superconducting critical temperature Tc were calculated for pressures up to 20 GPa. We predicted that the superconducting critical temperature of Li2B2...

Band theoretical results are presented on UO2CO3, based on computations within the density functional theory. The equation of state is obtained with equilibrium lattice properties in agreement with experiment. For isotropic volume change the bulk modulus amounts to 176 GPa. A higher value for anisotropic compression along the linear uranyl characterizes its incompressibility. The electronic ban...

A bstract Using Wald’s formalism, we study the thermodynamics (first laws and Smarr formulae) of asymptotically-flat black holes, rings etc. in a higher-dimensional higher-rank generalization Einstein-Maxwell theory. We show how to deal with electric magnetic charges objects electric-magnetic duality properties theory are realized their thermodynamics.

We present a Fourier space density functional approach for hard particles with attractive interactions, which is based on a previously developed two-dimensional approach [S. Hlushak, W. Rżysko, and S. Sokołowski, J. Chem. Phys. 131, 094904 (2009)] for hard-sphere chains. The interactions are incorporated by means of a three-dimensional Fourier image of the direct correlation function that is ob...