Related papers: Structure and Magnetism of Neutral and Anionic Pal…
Low-energy structures are found on the potential energy surfaces of the neutral, cationic, and anionic gold clusters Au_{5 \leq n \leq 8}^Z (Z = 0, \pm) and on the neutral potential energy surface of Au_9. These structures provide insights…
We have studied NpPdSn by means of the heat capacity, electrical resistivity, Seebeck and Hall effect, $^{237}$Np M\"{o}ssbauer spectroscopy, and neutron diffraction measurements in the temperature range 2-300 K and under magnetic fields up…
Using first-principles density functional calculations, we have studied the magnetic ordering in pure Mn$_n$ ($n=2-$10, 13, 15, 19) and As@Mn$_n$ ($n=1-$10) clusters. Although, for both pure and doped manganese clusters, there exists many…
The structures of the ground and excited states of 12Be were studied with antisymmetrized molecular dynamics. The ground state was found to be a state with a developed 2-alpha core with two neutrons occupying the intruder orbits. The energy…
Geometry, electronic structure, and magnetic properties of TMNan (TM=Cr-Ni; n = 4-7) clusters are studied within a gradient corrected density functional theory (DFT) framework. Two complementary approaches, the first adapted to all-electron…
A fundamental motif in frustrated magnetism is the fully mutually coupled cluster of $N$ spins, with each spin coupled to every other spin. Clusters with $N=2$ and $3$ have been extensively studied as building blocks of square and…
In this paper, we construct a class of spin-1/2 antiferromagnetic (AFM) two-chain ladder models consisting of blocks of n-spin tetrahedral clusters alternating with two-spin rungs. For n=4 and 6 and in extended parameter regimes, the exact…
We claim the existence of the f3 (U3+) configuration in UPd2Al3. It is in agreement with inelastic-neutron-scattering (INS) excitations and is consistent with the trivalent neptunium configuration in NpPd2Al3. We have derived set of CEF…
Spin states of two-dimensional Wigner clusters are considered at low temperatures, when all electrons are in ground coordinate states. The spin subsystem behavior is determined by antiferromagnetic exchange integrals. The spin states in…
We report a neutron scattering study of the metallic triangular lattice antiferromagnet PdCrO$_2$. Powder neutron diffraction measurements confirm that the crystalline space group symmetry remains $R\bar{3}m$ below $T_N$. This implies that…
We have investigated the crystal and magnetic structure of Mn${}_{2}$PtPd alloy using powder x-ray and neutron diffraction experiments. This compound is believed to belong to the Heusler family having crystal symmetry…
Magnetic structures of the noncentrosymmetric magnet Sr$_2$MnSi$_2$O$_7$ were examined through neutron diffraction for powder and single-crystalline samples, as well as magnetometry measurements. All allowed magnetic structures under the…
Inspired by recent experiments on fully spin polarized Na clusters, we perform a systematic survey of neutral Na clusters at all conceivable spin polarizations. We study the impact of spin state on ionic configuration, on global shape, and…
We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic…
We have calculated the discrete low-energy electronic structure in LaMnO3 originating from the atomic-like states of the strongly correlated 3d4 electronic system occurring in the Mn3+ ion. We take into account very strong intra-atomic…
Single crystals of Nd$_2$O$_3$ were grown and characterized using neutron scattering and thermodynamic measurements. Nd$_2$O$_3$ has long-range antiferromagnetic order below $T_{\rm N}$ = 0.55 K and specific heat measurements have…
Inelastic neutron scattering (INS) experiments under applied magnetic field at low temperatures show detailed low lying magnetic excitations in the so called tridiminshed iron icosahedron magnetic molecule. The magnetic molecule consists of…
In this work we study the interplay between the crystal structure and magnetism of the pyroarsenate \alpha-Cu_2As_2O_7 by means of magnetization, heat capacity, electron spin resonance and nuclear magnetic resonance measurements as well as…
Using first-principles calculations, we systematically study the atomic structures and electronic properties for two dimensional triangular ZnO nanoislands that are graphite-like with monolayer and bilayer thickness. We find that the…
We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…