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Dynamical conductivity of lithium-intercalated hexagonal boron nitride films : A memory function approach

Rukelj, Zoran

In: Physical Review B, 2020, vol. 102, no. 20, p. 205108

This work is a study of dynamical conductivity of a quasi-two-dimensional heterostructure Li(BN)8. The conducting electrons have a free-electron-like parabolic dispersion and are assumed to scatter only on acoustic phonons. The approach used to derive the generalized Drude relation with frequency and temperature dependent relaxation consists of defining the induced current density as a...

Comparative study of nonequilibrium insulator-to-metal transitions in electron-phonon systems

Sayyad, Sharareh ; Žitko, Rok ; Strand, Hugo U. R. ; Werner, Philipp ; Golež, Denis

In: Physical Review B, 2019, vol. 99, no. 4, p. 045118

We study equilibrium and nonequilibrium properties of electron-phonon systems described by the Hubbard-Holstein model using dynamical mean-field theory. In equilibrium, we benchmark the results for impurity solvers based on the one-crossing approximation and slave-rotor approximation against non-perturbative numerical renormalization group reference data. We also examine how well the...

DFT investigation of methane metathesis with L2AnCH3 actinide complexes catalysts (L = Cl, Cp, Cp*; An = Ac, Th, Pa, U, Np, Pu)

Talbi-Ingrachen, Fazia ; Talbi, Fatiha ; Kias, Farida ; Elkechai, Aziz ; Boucekkine, Abdou ; Daul, Claude

In: Computational and Theoretical Chemistry, 2018, vol. 1138, p. 123–134

In order to understand the catalytic activity of the actinide complexes L2AnCH3 (An = Ac, Th, Pa, U, Np and Pu; L = Cl, Cp and Cp∗) towards the activation of the CH bond of methane, relativistic ZORA/DFT investigations have been carried out. The results obtained from Linear Transit (LT) and Intrinsic Reaction Coordinate (IRC) calculations show that the mechanism involved in these...

Nickel(II) and copper(II) complexes of 2-(2-pyridyl)benzimidazole: synthesis and structural characterization

Altaf, Muhammad ; Stoeckli-Evans, Helen

In: Transition Metal Chemistry, 2009, vol. 34, no. 6, p. 613-620

Effect of Crystallographic Phase (β vs. γ) and Surface Area on Gas Phase Nitroarene Hydrogenation Over Mo2N and Au/Mo2N

Perret, Noémie ; Cárdenas-Lizana, Fernando ; Lamey, Daniel ; Laporte, Vincent ; Kiwi-Minsker, Lioubov ; Keane, Mark

In: Topics in Catalysis, 2012, vol. 55, no. 14-15, p. 955-968

Electronic structure and optical properties of TaC from the first principles calculation

Sahnoun, M. ; Daul, C. ; Parlebas, J. C. ; Demangeat, C. ; Driz, M.

In: The European Physical Journal B - Condensed Matter and Complex Systems, 2005, vol. 44, no. 3, p. 281-286

Hexagonal boron nitride on transition metal surfaces

Gómez Díaz, Jaime ; Ding, Yun ; Koitz, Ralph ; Seitsonen, Ari ; Iannuzzi, Marcella ; Hutter, Jürg

In: Theoretical Chemistry Accounts, 2013, vol. 132, no. 4, p. 1-17

Optical properties of germanium dioxide in the rutile structure

Sahnoun, M. ; Daul, C. ; Khenata, R. ; Baltache, H.

In: The European Physical Journal B - Condensed Matter and Complex Systems, 2005, vol. 45, no. 4, p. 455-458

Pressure-driven insulator-metal transition in cubic phase UO 2

Huang, Li ; Wang, Yilin ; Werner, Philipp

In: EPL (Europhysics Letters), 2017, vol. 119, no. 5, p. 57007

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal...

A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT)

Ramanantoanina, Harry ; Daul, Claude

In: Physical Chemistry Chemical Physics, 2017, vol. 19, no. 31, p. 20919–20929

Methodological advents for the calculation of the multiplet energy levels arising from multiple-open-shell 2p53dn+1 electron configurations, with n = 0, 1, 2,… and 9, are presented. We use the Ligand-Field Density Functional Theory (LFDFT) program, which has been recently implemented in the Amsterdam Density Functional (ADF) program package. The methodology consists of calculating the...