Related papers: Structural simplicity and complexity of compressed…
The fascinating electronic properties of the family of layered organic molecular crystals kappa-(BEDT-TTF)2X where X is an anion (e.g., X=I3, Cu[N(CN)2]Br, Cu(SCN)2) are reviewed. These materials are particularly interesting because of…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure,…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
We address the fundamental question of crossover from localized to itinerant state of a paradigmatic heavy fermionmaterial CeIrIn5. The temperature evolution of the one electron spectra and the optical conductivity is predicted from first…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
A ring crystal of ions trapped in a linear multipole trap is studied as a basis for an optical frequency standard. The equilibrium conditions and cooling possibilities are discussed through an analytical model and molecular dynamics…
We present a comprehensive study of electron collisions with calcium atoms by using the convergent \emph{B}-spline \emph{R}-matrix method. Elastic, excitation, and ionization cross sections were obtained for all transitions between the…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
A novel growth technique for low density, non-icosahedral carbon onion-like structures on Cu surface is described. The technique differs with the formation of carbon onions inside the C1+ implanted metal surfaces at high temperatures with…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
The ordering of N equally charged particles (-e) moving in two dimensions and confined by a Coulomb potential, resulting from a displaced positive charge Ze is discussed. This is a classical model system for atoms. We obtain the…
I study the structure of the two-dimensional electron gas edge in the quantum Hall regime using the composite fermion approach. The electron density distribution and the composite fermion energy spectrum are obtained numerically in Hartree…
The single-particle contributions to the optical conductivity of the quasi-one-dimensional systems has been reexamined by using the gauge-invariant transverse microscopic approach. The valence electrons are described by a model with the…
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with…
The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…
We have applied the quantal hypernetted-chain equations in combination with the Rosenfeld bridge-functional to calculate the atomic and the electronic structure of compressed liquid-rubidium under high pressure (0.2, 2.5, 3.9, and 6.1 GPa);…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Low lying states of a 2D electron-hole system contain electrons and one or more types of charged excitonic complexes. Binding energies and angular momenta of these excitonic ions, and the pseudopotentials describing their interactions with…