相关论文: Structure, bonding and magnetism in cobalt cluster…

Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…

We study the impact of an intracluster magnetic field on the main structural properties of clusters and groups of galaxies: the radial density and entropy profiles, the S-T relation and the L_X-T relation for groups and clusters of…

We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…

We study the formation and growth of equilibrium clusters in a suspension of weakly-charged colloidal particles and small non-adsorbing polymers. The effective potential is characterised by a short-range attraction and a long-range…

The structural and electronic properties of the doubly calcium-doped boron cluster B$_{18}$Ca$_2$ have been systematically investigated using density functional theory calculations. Basin-hopping searches reveal that B$_{18}$Ca$_2$ adopts a…

The puzzling electronic correlation effects in the sodium cobaltate system are studied by means of the combination of density functional theory and the rotationally invariant slave boson (RISB) method in a cellular-cluster approach.…

The magnetization of quantum dots is discussed in terms of a relatively simple but exactly solvable model Hamiltonian. The model predicts oscillations in spin polarization as a function of dot radius for a fixed electron density. These…

Polarizabilities of Ge$_n$ clusters with 2 to 25 atoms are calculated using coupled-perturbation Hartree-Fock (CPHF) and finite field (FF) method within density functional theory. The polarizabilities of the Ge$_n$ clusters increase rapidly…

The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis…

Large scale magnetic fields in galaxy clusters can influence their physics and the evolution of the cluster galaxies. These properties remain poorly constrained due to a historical lack of high-sensitivity and high-resolution…

We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…

An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…

Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…

At high densities fluids of strongly dipolar spherical particles exhibit spontaneous long-ranged orientational order. Typically, due to demagnetization effects induced by the long range of the dipolar interactions, the magnetization…

Magnetism of 3d transition metals at high density has always received wide interest due to existence of magnetism at the core of the Earth. For ferromagnetic cobalt, although there is a theoretical prediction that its magnetic moment would…

The rich order parameter of Spin Density Waves allows for an unusual object of a complex topological nature: a half-integer dislocation combined with a semi-vortex of the staggered magnetization. It becomes energetically preferable to…

We study the effects of long range interactions on the phases observed in cohesive granular materials. At high vibration amplitudes, a gas of magnetized particles is observed with velocity distributions similar to non-magnetized particles.…

From density functional theory investigations helped with crystal chemistry rationale, single-atom C, embedded in layered hexagonal CCn with n = 6, 12, 18 networks, is stable in a magnetic state with M(C)= 2 Bohr Magneton (BM). The examined…

We report structure formation in submonolayers of magnetic microparticles subjected to periodic electrostatic and magnetic excitations. Depending on the excitation parameters, we observe the formation of a rich variety of structures:…

The results of electronic structure calculations for the one-dimensional magnetic chain compound Ca3Co2O6 are presented. The calculations are based on density functional theory and the local density approximation and used the augmented…