Université de Fribourg

Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains

García-Fuente, Amador ; Gallego, L J ; Vega, A

In: Journal of Physics: Condensed Matter, 2015, vol. 27, no. 13, p. 135301

By means of density-functional-theoretic calculations, we investigated the structural, electronic and transport properties of hydrogen-passivated zigzag graphene nanoribbons (ZGNRs) on which a one-atom-thick Mo chain was adsorbed (with or without one or two missing atoms), or in which the passivating hydrogen atoms were replaced by Mo atoms. Mo-passivated ZGNRs proved to be nonmagnetic. ZGNRs...

Université de Fribourg

Magnetic anisotropy in ‘scorpionate’ first-row transition-metal complexes: a theoretical investigation

Perić, Marko ; García-Fuente, Amador ; Zlatar, Matija ; Daul, Claude ; Stepanović, Stepan ; García-Fernández, Pablo ; Gruden-Pavlović, Maja

In: Chemistry – A European Journal, 2015, vol. 21, no. 9, p. 3716–3726

In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp−) metal complexes, namely [VTpCl]+, [CrTpCl]+, [MnTpCl]+, [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl]+, [CrTpCl]+, [CoTpCl], and [NiTpCl]...

Université de Fribourg

A ligand field theory-based methodology for the characterization of the Eu²⁺ [Xe]4f⁶5d¹ excited states in solid state compounds

García-Fuente, Amador ; Cimpoesu, Fanica ; Ramanantoanina, Harry ; Herden, Benjamin ; Daul, Claude ; Suta, Markus ; Wickleder, Claudia ; Urland, Werner

In: Chemical Physics Letters, 2015, vol. 622, p. 120–123

The theoretical rationalization of the open-shell 4f and 5d configuration of Eu²⁺ is by far not trivial because it involves a non-standard version of ligand field theory, based on a two-shell Hamiltonian. Here we present our methodology based on ligand field theory, taking the system CsCaBr₃:Eu²⁺ as a case study with an octahedral coordination sphere of Eu²⁺. The ligand field,...

Université de Fribourg

Photon cascade emission in Pr³⁺ doped fluorides with CaF₂ structure: Application of a model for its prediction

Herden, Benjamin ; García-Fuente, Amador ; Ramanantoanina, Harry ; Jüstel, Thomas ; Daul, Claude ; Urland, Werner

In: Chemical Physics Letters, 2015, vol. 620, p. 29–34

In this work, we predict and measure the optical behaviour of Pr³⁺ in different binary and ternary fluorides. We use a validated model based on Ligand Field Theory and Density Functional Theory to calculate the multiplet energy levels arising from the ground [Xe]4f² and excited [Xe]4f¹5d¹ electron configurations of Pr³⁺ in its chemical environment. Moreover, the luminescence spectra of...

Université de Fribourg

Spin-dependent electronic conduction along zigzag graphene nanoribbons bearing adsorbed Ni and Fe nanostructures

García-Fuente, Amador ; Gallego, L. J. ; Vega, A.

In: Journal of Physics: Condensed Matter, 2014, vol. 26, no. 16, p. 165302

Using SMEAGOL, an ab initio computational method that combines the non-equilibrium Green's function formalism with density-functional theory, we calculated spin-specific electronic conduction in systems consisting of single Fen and Nin nanostructures (n = 1−4) adsorbed on a hydrogen-passivated zigzag graphene nanoribbon. For each cluster we...

Université de Fribourg

Ligand field density functional theory for the prediction of future domestic lighting

Ramanantoanina, Harry ; Urland, Werner ; García-Fuente, Amador ; Cimpoesu, Fanica ; Daul, Claude

In: Physical Chemistry Chemical Physics, 2014, vol. 16, no. 28, p. 14625–14634

We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f → d transitions in lanthanide doped phosphors. We...

Université de Fribourg

Calculation of the 4f¹ → 4f⁰5d¹ transitions in Ce³⁺-doped systems by Ligand Field Density Functional Theory

Ramanantoanina, Harry ; Urland, Werner ; García-Fuente, Amador ; Cimpoesu, Fanica ; Daul, Claude

In: Chemical Physics Letters, 2013, vol. 588, p. 260–266

We present a recipe for the calculation of the optical properties of Ce³⁺-doped systems. The model implies the use of ligand field phenomenology in conjunction with Density Functional Theory (DFT). The particular procedures enable the reliable prediction of the 4f¹ → 4f⁰5d¹ transitions in Cs₂NaYCl₆:Ce³⁺. The analysis of the doping of Ce³⁺ into the host is accomplished by band...