Related papers: Frustrated magnetic interactions in a cyclacene cr…
The dielectric behavior of the single crystals of the spin-chain system Ca3Co2O6, undergoing geometrically frustrated antiferromagnetic ordering below 25 K, has been investigated as a function of temperature and magnetic field (H) and…
We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional…
It is investigated theoretically that magnetized Bose-Einstein condensation (BEC) with the internal (spin) degrees of freedom exhibits a rich variety of phase transitions, depending on the sign of the interaction in the spin channel. In the…
We discuss a model scenario for multiferroic systems of type II (collinear spins) where the electric dipolar order competes with a frustrated magnetic order in determining the elastic distortions of the lattice ion positions. High magnetic…
We examine antiferromagnetic and d-wave superfluid phases of cold fermionic atoms with repulsive interactions in a two-dimensional optical lattice combined with a harmonic trapping potential. For experimentally realistic parameters, the…
Three-dimensional electron phase space holes are shown to be positive charges on the plasma background which produce a radial electric field and force the trapped electron component into an azimuthal drift. In this way electron holes…
We explore the magnetic phases in a Kondo lattice model on the geometrically frustrated Shastry-Sutherland lattice at metallic electron densities, searching for noncollinear and noncoplanar spin textures. Motivated by experimental…
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
Organometallic clusters based on transition metal atoms are interesting because possible applications in spintronics and quantum information. In addition to the enhanced magnetism at the nanoscale, the organic ligands may provide a natural…
This work investigates the competition between dipole conservation, which imposes strong dynamical constraints and prevents the propagation of isolated spin excitations, and Ising-type interactions that favor ordering. Specifically, we…
Inspired by recent advancements in the field of single-atom magnets, particularly those involving rare-earth (RE) elements, we present a theoretical exploration employing DFT+$U$ calculations to investigate the magnetic properties of…
We report on the hitherto unknown compound CeZn2-dGe2 (d approx 0.41). We find this compound to crystallize in a defect version of the well-known CaBe2Ge2 structure type. The phase forms in a Zn/In flux and with Zn-deficiency on one of its…
The intermediate valence of Ce in CeCo$_5$ challenges standard density functional theory (DFT) and static DFT+$U$ approaches, which fail to capture its magnetic properties. By combining DFT+$U$ with exact diagonalization of the Anderson…
We identify a "twin-twist" angle in orthorhombic two-dimensional magnets that maximizes interlayer orbital overlap and enables strong interfacial coupling. Focusing on the van der Waals antiferromagnet CrSBr, we show that this twist angle,…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
We investigate magnetism and quantum phase transitions in a one-dimensional system of integrable spin-1 bosons with strongly repulsive density-density interaction and antiferromagnetic spin exchange interaction via the thermodynamic Bethe…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
What does the equilibrium atomic, molecular or spin configuration of a glass phase look like? Is there only one unique equilibrium configuration or are there infinitely many configurations of equal energy? The processes and mechanisms…