81 citations · 195 across the 8 of their papers we have counts for
4 papers · 1 filter
Excitons in \ce{Mg(OH)2} and \ce{Ca(OH)2} from \textit{ab initio} calculations
A. Pishtshev, S. Zh. Karazhanov, M. Klopov
By using \textit{ab initio} calculations with the HSE06 hybrid functional and GW approximation combined with numerical solution of the Bethe Salpeter equation (GW-BSE) we predict t…
Theory and MD simulations of intrinsic localized modes and defect formation in solids
V. Hizhnyakov, M. Haas, A. Shelkan +1
MD simulations of recoil processes following the scattering of X-rays or neutrons have been performed in ionic crystals and metals. At small energies (<10 eV) the recoil can induce…
Prediction of high frequency intrinsic localized modes in Ni and Nb
M. Haas, V. Hizhnyakov, A. Shelkan +2
It is found that in some metals an intrinsic localized mode may exist with frequency above the top of the phonon spectrum. The necessary condition, requiring sufficiently high rati…
Assessing structural bonding aspects of multiband superconductors through impurity-induced local lattice distortions: a case study on MgB2
Aleksandr Pishtshev, Mihhail Klopov
We report the results of an ab initio modeling of substitutional impurities such as zinc, copper and zirconium ions incorporated into the magnesium sublattice of MgB2. The goal of…