In this paper optical properties of microcrystalline HfO2 powder are investigated. X-ray diffraction and Raman spectroscopy were used to determine that the studied samples in monoclinic phase. Based on analysis diffuse reflectance spectra applying Kubelka-Munk formalism we evaluated indirect bandgap value Eg = 5.34 ± 0.05 eV. The calculated is agreement with independent data for thin films synt...

The random energy model, originally used to analyze the physics of spin glasses, has been employed to explore what makes a protein a good folder versus a bad folder. In earlier work, the ratio of the folding temperature over the glass–transition temperature was related to a statistical measure of protein energy landscapes denoted as the foldability F. It was posited and subsequently established...

the electronic absorption spectral line shape of a diatomic molecule with harmonic potential curves is calculated using the time correlation function formalism. both the equilibrium shift and the frequency shift of the two linking electronic states ate taken into account. the spectrum is also calculated using the cumulated expansion which is related to the correlation function of the time-depen...

Introduction of the nanoparticles in the bulk glass received a large interest due to their versatile application. The composition of Er+3-doped Zinc-Lead-Phosphate glass samples are prepared by melt-quenching technique. The structural and optical properties of phosphate glass have been examined by x-ray diffraction, fie...

Since graphene has been taken as the potential host material for next-generation electric devices, coexistence of high carrier mobility and an energy gap has the determining role in its real applications. However, in conventional methods of band-gap engineering, the energy gap and carrier mobility in graphene are seemed to be the two terminals of a seesaw, which limit its rapid development in e...

A method is proposed to significantly accelerate the convergence of free-energy calculations. It introduces a bias factor in Monte Carlo simulations or, equivalently, a bias force in molecular dynamics simulations. The bias factor targets the energy gap, i.e., the difference in energy function between two states, and is therefore specifically designed for calculating free-energy differences. Th...