V. P. Zhukov

Experimental time-resolved photoemission and ab initio study of lifetimes of excited electrons in Mo and Rh

We have studied the relaxation dynamics of optically excited electrons in molybdenum and rhodium by means of time resolved two-photon photoemission spectroscopy TR-2PPE and ab initio electron self-energy calculations performed within the GW and GW+T approximations. Both theoretical approaches reproduce qualitatively the experimentally observed trends and differences in the lifetimes of excited electrons in molybdenum and rhodium. For excitation energies exceeding the Fermi energy by more than 1 eV, the GW+T theory yields lifetimes in quantitative agreement with the experimental results. As one of the relevant mechanisms causing different excited state lifetime in Mo and Rh we identify the occupation of the 4d bands. An increasing occupation of the 4d bands results in an efficient decrease of the lifetime even for rather small excitation energies of a few 100 meV.

Ab initio approach to structural, electronic and optical properties of B-, C- and N-doped anatase

The effect of doping with boron, carbon and nitrogen on crystal lattice parameters, electronic band structure and optical absorption of anatase has been studied by means of an ab initio density functional theory approach. The investigations included optimization of crystal structure based on the pseudo-potential plane-wave approach. The spin-polarized calculations of the band structure with the account of on-site Coulomb correlations (LSDA+U) employing the tight-binding linear muffin-tin orbitals method (TB-LMTO) have also been performed. The evaluations of optical absorption were based on the calculations of dielectric function with local field effects taken into account. We find that the crystal lattice relaxation around the doping atoms produces noticeable changes in the band structure, magnetic state and optical properties of the doped compounds. The most considerable effects are the collapse of magnetic moment on carbon atom and an essential reduction of the optical absorption in the region of the impurity band — impurity band transitions. Comparing optical absorption for different kinds of doping and taking into account the intensity distribution of the solar light we come to the conclusion than the doping with boron is the most promising kind of doping for photocatalytic applications of the doped anatase.

Dielectric functions and collective excitations in MgB 2

The frequency- and momentum-dependent dielectric function

Lifetimes of low-energy electron excitations in metals

\ensuremath{\epsilon}(\mathbf{q},\ensuremath{\omega})

Ab initio calculation of the lifetime of quasiparticle excitations in transition metals within the framework of the GW approximation

as well as the energy loss function

Experimental time-resolved photoemission and ab initio GW + T study of lifetimes of excited electrons in ytterbium

\mathrm{Im}[\ensuremath{-}{\ensuremath{\epsilon}}^{\ensuremath{-}1}(\mathbf{q},\ensuremath{\omega})]

Hole-Phonon Relaxation and Photocatalytic Properties of Titanium Dioxide and Zinc Oxide: First-Principles Approach

are calculated for intermetallic superconductor

Dielectric functions and quasi-particle lifetimes in Ag: full-potential LMTO and LAPW GW approaches

{\mathrm{MgB}}_{2}

Electronic excitations in metals and at metal surfaces.

by using two ab initio methods: the plane-wave pseudopotential method and the tight-binding version of the linear muffin-tin orbital method. We find two plasmon modes dispersing at energies

Lifetimes and inelastic mean free path of low-energy excited electrons in Fe, Ni, Pt, and Au: Ab initio GW+T calculations

\ensuremath{\sim}2\char21{}8 \mathrm{eV}