Related papers: Charge transfer transitions and circular magnetoop…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
In frames of a rather conventional cluster approach, which combines the crystal field and the ligand field models we have considered different charge transfer (CT) states and O 2p-Mn 3d CT transitions in MnO$_{6}^{9-}$ octahedra. The…
This Topical Review provides an overview of the dielectric properties of a variety of organic charge-transfer salts, based on both, data reported in literature and our own experimental results. Moreover, we discuss in detail the different…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
A semi-quantitative cluster approach is developed to describe the charge transfer (CT) electron-hole excitations in insulating cuprates in a rather wide energy range up to 10- 15 eV. It generalizes the Zhang-Ng (ZN) model of CT excitons by…
We introduce a general framework to study dipole-dipole energy transfer between an emitter and an absorber in a nanostructured environment. The theory allows us to address F\"orster Resonant Energy Transfer (FRET) between a donor and an…
Inter-valence charge transfer (IVCT) is electron transfer between two metal $M$ sites differing in oxidation states through a bridging ligand: $M^{n+1} + M'^{m} \rightarrow M^{n} + M'^{m+1}$. It is considered that IVCT is related to the…
The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS$_3$ is investigated, using dynamical mean-field theory in combination with density functional theory. It is shown that correlation effects are responsible for a…
Critical and compensation properties of a mixed spin-1 and spin-3/2 Ising ferrimagnet on a square lattice are investigated by standard and histogram Monte Carlo simulations. The critical temperature is studied as a function of a single-ion…
We formulate a theory of spin-transfer torques in antiferromagnets, which covers the small to large limits of the exchange coupling energy relative to the kinetic energy of the inter-sublattice electron dynamics. Our theory suggests a…
Antiferromagnetic MnPt exhibits a spin reorientation transition (SRT) as a function of temperature, and off-stoichiometric Mn-Pt alloys also display SRTs as a function of concentration. The magnetocrystalline anisotropy in these alloys is…
We address the nature of the Mott transition in the Hubbard model at half-filling using cluster Dynamical Mean Field Theory (DMFT). We compare cluster DMFT results with those of single site DMFT. We show that inclusion of the short range…
Using one- and two-dimensional NMR spectroscopy applied to $^{13}$C spin-labeled (TMTTF)$_2$AsF$_6$ and (TMTTF)$_2$PF$_6$, we demonstrate the existence of an intermediate charge-ordered phase in the TMTTF family of charge-transfer salts. At…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
A theory for the fluorescence resonance energy transfer (FRET) between a pair of semiconducting nanocrystal quantum dots is developed. Two types of donor-acceptor couplings for the FRET rate are described: dipole-dipole (d-d) and the…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
We use spin-density-functional theory (SDFT) ab initio calculations to theoretically explore the possibility of achieving useful gate control over exchange coupling between cobalt clusters placed on a graphene sheet. By applying an electric…