The Hamiltonian of the V15_{15} Spin System from first-principles Density-Functional Calculations

We report first-principles all-electron density-functional based studies of the electronic structure, magnetic ordering and anisotropy for the V$_{15}$ molecular magnet. From these calculations, we determine a Heisenberg Hamiltonian with four antiferromagnetic and one {\em ferromagnetic} coupling. We perform direct diagonalization to determine the temperature dependence of the susceptibility. This Hamiltonian reproduces the experimentally observed spin $S$=1/2 ground state and low-lying $S$=3/2 excited state. A small anisotropy term is necessary to account for the temperature independent part of the magnetization curve.Comment: 4 pages in RevTeX format + 2 ps-figures, accepted by PRL Feb. 2001 (previous version was an older version of the paper

Direct Minimization Generating Electronic States with Proper Occupation Numbers

We carry out the direct minimization of the energy functional proposed by Mauri, Galli and Car to derive the correct self-consistent ground state with fractional occupation numbers for a system degenerating at the Fermi level. As a consequence, this approach enables us to determine the electronic structure of metallic systems to a high degree of accuracy without the aid of level broadening of the Fermi-distribution function. The efficiency of the method is illustrated by calculating the ground-state energy of C$_2$ and Si$_2$ molecules and the W(110) surface to which a tungsten adatom is adsorbed.Comment: 4 pages, 4 figure

Yield and Forage Value of a Dual-Purpose \u3ci\u3ebmr-12\u3c/i\u3e Sorghum Hybrid

Grain sorghum [Sorghum bicolor (L.) Moench] is an important crop for rainfed production systems with 2.7 million ha grown in the United States in 2013. The brown-midrib (bmr) mutations, especially bmr-12, have resulted in low stover lignin and high fiber digestibility without reducing grain yield in some sorghum lines. However, the effect of the bmr trait on beef cattle (Bos taurus) performance when grazing crop residue is unknown. Our objectives were to validate previous small-plot results reporting no grain yield difference between near-isogenic bmr-12 (BMR) and wild-type control (CON) A Wheatland × R Tx430 sorghum hybrids in a field-scale experiment and to determine if BMR stover enhances beef production in a grazing experiment. Four replicated paddocks (2.3 ha) were planted in 2006 and 2008 near Mead, NE. Crossbred yearling steers (240 ± 17 kg hd-1) grazed (2.6 steers ha-1) paddocks following grain harvest for 72 d in 2006 and 61 d in 2008. Forage was sampled 4, 30, and 60 d after grazing began. Grain yield of BMR was 6% less (P = 0.01) than CON with no difference in stover neutral detergent fiber (NDF) content, but BMR stover had higher in vitro NDF digestibility (IVNDFD) (31%; P \u3c 0.0001), steer average daily gain (ADG; 0.18 kg hd-1 d-1; P = 0.001), and body weight (BW) gain (29 kg ha-1; P = 0.002), resulting in an estimated increase in net return of $133.84 ha-1 due to BMR. Results suggest that the A Wheatland × R Tx430 bmr-12 hybrid is an effective dual-purpose sorghum crop for both grain and beef production

Effect of local Coulomb interactions on the electronic structure and exchange interactions in Mn12 magnetic molecules

We have studied the effect of local Coulomb interactions on the electronic structure of the molecular magnet Mn12-acetate within the LDA+U approach. The account of the on-site repulsion results in a finite energy gap and an integer value of the molecule's magnetic moment, both quantities being in a good agreement with the experimental results. The resulting magnetic moments and charge states of non-equivalent manganese ions agree very well with experiments. The calculated values of the intramolecular exchange parameters depend on the molecule's spin configuration, differing by 25-30% between the ferrimagnetic ground state and the completely ferromagnetic configurations. The values of the ground-state exchange coupling parameters are in reasonable agreement with the recent data on the magnetization jumps in megagauss magnetic fields. Simple estimates show that the obtained exchange parameters can be applied, at least qualitatively, to the description of the spin excitations in Mn12-acetate.Comment: RevTeX, LaTeX2e, 4 EPS figure

N=2 Supersymmetric Scalar-Tensor Couplings

We determine the general coupling of a system of scalars and antisymmetric tensors, with at most two derivatives and undeformed gauge transformations, for both rigid and local N=2 supersymmetry in four-dimensional spacetime. Our results cover interactions of hyper, tensor and double-tensor multiplets and apply among others to Calabi-Yau threefold compactifications of Type II supergravities. As an example, we give the complete Lagrangian and supersymmetry transformation rules of the double-tensor multiplet dual to the universal hypermultiplet.Comment: 23 pages, LaTeX2e with amsmath.sty; v2: corrected typos and added referenc

Variational Hilbert space truncation approach to quantum Heisenberg antiferromagnets on frustrated clusters

We study the spin-$\frac{1}{2}$ Heisenberg antiferromagnet on a series of finite-size clusters with features inspired by the fullerenes. Frustration due to the presence of pentagonal rings makes such structures challenging in the context of quantum Monte-Carlo methods. We use an exact diagonalization approach combined with a truncation method in which only the most important basis states of the Hilbert space are retained. We describe an efficient variational method for finding an optimal truncation of a given size which minimizes the error in the ground state energy. Ground state energies and spin-spin correlations are obtained for clusters with up to thirty-two sites without the need to restrict the symmetry of the structures. The results are compared to full-space calculations and to unfrustrated structures based on the honeycomb lattice.Comment: 22 pages and 12 Postscript figure

Theoretical Study of Cubic Structures Based on Fullerene Carbon Clusters: C28_{28}C and (C28)2_{28})_{2}

We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show that this new form of solid carbon has lower energy than hyperdiamond, the recently proposed form composed of \cs \ units in the diamond structure. To understand the bonding character of of these cluster-based solids, we analyze the electronic structure of \csc \ and of hyperdiamond and compare them to the electronic states of crystalline cubic diamond.Comment: 15 pages, latex, no figure

Ophrys fusca and Ophrys dyris (Orchidaceae) – constancy of tetraploidy amongst populations in Central Portugal

Ophrys is amongst the best known orchid genera and is an established system for the study of pollinatormediated floral evolution. Two species, Ophrys fusca s.l. and Ophrys dyris (= O. omegaifera subsp. dyris) belonging to Ophrys section Pseudophrys are the focus of this study. In the context of an integrative study of morphological and genetic diversity of O. fusca and O. dyris, genome size (GS) and cytotype diversity were surveyed from Portuguese populations. Flow cytometry methods were used to assess GS, and subsequently determine the ploidy level of 67 specimens, including the species and putative hybrids. Cytotypes were also confirmed based on chromosome counts from the roots of two specimens, one of each species. Constancy of nuclear DNA content (1C = 11.19 pg) and ploidy level (2n =4x = 72, 74) was documented among all the individuals analysed. Implications are considered, in terms of interpreting the origin and predicting the persistence of putative hybrids

Low energy magnetic excitations of the Mn_{12}-acetate spin cluster observed by neutron scattering

We performed high resolution diffraction and inelastic neutron scattering measurements of Mn_{12}-acetate. Using a very high energy resolution, we could separate the energy levels corresponding to the splitting of the lowest S multiplet. Data were analyzed within a single spin model (S=10 ground state), using a spin Hamiltonian with parameters up to 4^{th} order. The non regular spacing of the transition energies unambiguously shows the presence of high order terms in the anisotropy (D= -0.457(2) cm^{-1}, B_4^0 = -2.33(4) 10^{-5}cm^{-1}). The relative intensity of the lowest energy peaks is very sensitive to the small transverse term, supposed to be mainly responsible for quantum tunneling. This allows an accurate determination of this term in zero magnetic field (B_4^4 = \pm 3.0(5) 10^{-5} cm^{-1}). The neutron results are discussed in view of recent experiments and theories.Comment: 4 pages ? 3 figures, submitted to Physical Review Lette

Surface reconstruction induced geometries of Si clusters

We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two isomers). The common feature in all these models is a structure that closely resembles the most stable reconstruction of Si surfaces, surrounding a core of bulk-like tetrahedrally bonded atoms. We investigate the energetics and the electronic structure of these models through first-principles density functional theory calculations. These models may be useful in understanding experimental results on the reactivity of Si clusters and their shape as inferred from mobility measurements.Comment: 9 figures (available from the author upon request) Submitted to Phys. Rev.