Related papers: Structure and Magnetism of Neutral and Anionic Pal…
We report an unusual evolution of structure and magnetism in stoichiometric MnO clusters based on an extensive and unbiased search through the potential energy surface within density functional theory. The smaller clusters, containing up to…
Electronic structures of 13-atom Rh clusters with three possible high-symmetry geometries are studied using the discrete-variational local-spin-density-functional method. The ground state is found to be the icosahedral structure, and a…
Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentials and subsequent refinement at the density functional…
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 investigated the crystal and magnetic structures of the spin-1/2 frustrated antiferromagnet Cu3Mo2O9 in which the spin system consists of antiferromagnetic chains and dimers. The space group at room temperature has been reported to be…
Low-energy deposition of neutral Pd_N clusters (N=2-7 and 13) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive "funnel" created by…
We use spherical neutron polarimetry to determine the ground state magnetic structure of Mn3Sn. We find that Mn3Sn adopts an inverse triangular structure with spins parallel to <100> (Type III) rather than spins parallel to <110> (Type IV).…
The crystal structure and magnetic ordering pattern of PdAs2O6 were investigated by neutron powder diffraction. While the magnetic structure of PdAs2O6 is identical to the one of its isostructural 3d-homologue NiAs2O6, its N\'{e}el…
We have used spherical neutron polarimetry to investigate the magnetic structure of the Mn spins in the hexagonal semimetal Mn$_3$Ge, which exhibits a large intrinsic anomalous Hall effect. Our analysis of the polarimetric data finds a…
Measurements of the static magnetic susceptibility and of the nuclear magnetic resonance of multiwalled vanadium-oxide nanotubes are reported. In this nanoscale magnet the structural low-dimensionality and mixed valency of vanadium ions…
The magnetic properties of the pyrochlore iridate material Eu$_2$Ir$_2$O$_7$ (5$d^5$) have been studied based on the first principle calculations, where the crystal field splitting $\Delta$, spin-orbit coupling (SOC) $\lambda$ and Coulomb…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always preferred, but that antiferromagnetic and non-collinear…
We have performed full-relativistic density functional theory calculations to study the geometry and binding energy of different isomers of free platinum clusters Pt$_{n}$ ($n=4-6$) within the spin multiplicities from singlet to nonet. The…
A huge number of independent true ground-state configurations is calculated for two-, three- and four-dimensional +- J spin-glass models. Using the genetic cluster-exact approximation method, system sizes up to N=20^2,8^3,6^4 spins are…
The ground state properties and neutron structure factor for the two-dimensional antiferromagnet on the triangular lattice, with uni-directional anisotropy in the nearest-neighbor exchange couplings and a weak Dzyaloshinskii-Moriya (DM)…
The atomic orbital basis and atomic pseudopotential for electron-ion interaction in framework of density function theory used to calculate C70H84 spin polarized diamond cluster with neutral vacancy. The band gap has been found to be 1.70…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…