Ground state properties of heavy alkali halides

We extend previous work on alkali halides by calculations for the heavy-atom species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI. Relativistic effects are included by means of energy-consistent pseudopotentials, correlations are treated at the coupled-cluster level. A striking deficiency of the Hartree-Fock approach are lattice constants deviating by up to 7.5 % from experimental values which is reduced to a maximum error of 2.4 % by taking into account electron correlation. Besides, we provide ab-initio data for in-crystal polarizabilities and van der Waals coefficients.Comment: accepted by Phys. Rev.

Fertilizer production functions for corn and oats; Including an analysis of irrigated and residual response

This study includes predictions of fertilizer production functions for four experiments. The experiments on Clarion and McPaul soils contain predictions of total and marginal yields, isoquants and marginal rates of substitution, isoclines and economic optima. Similar analyses for the other two experiments, conducted on Carrington soil during successive growing seasons, were not warranted because insufficient rainfall limited yield responses. The experiments included in this study were based on partially replicated factorial designs. The experiment with corn on Clarion silt loam in 1954 included nitrogen, phosphorus and potash as variable nutrients. The production function, isoquants and isoclines are represented by equations a, b, c, d, e, f and g. In these equations (and equations listed below), N, P and K denote the pounds per acre of nitrogen, P2O5 and K20, respectively. Isoquant and isocline equations were derived for each pair of nutrients. Hence, there are three of each of these equations. The α in the isocline equations represents a constant price or substitution ratio

Ground-state properties of rutile: electron-correlation effects

Electron-correlation effects on cohesive energy, lattice constant and bulk compressibility of rutile are calculated using an ab-initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the correlation energy does not change linearly with deviations from the equilibrium geometry, but is dominated by quadratic terms instead. As a consequence, the Hartree-Fock lattice constants are close to the experimental ones, while the compressibility is strongly renormalized by electronic correlations.Comment: 1 figure to appear in Phys. Rev.

Electronic structure of the molecule based magnet Cu PM(NO3)2 (H2O)2

We present density functional calculations on the molecule based S=1/2 antiferromagnetic chain compound Cu PM(NO3)2 (H2O)2; PM = pyrimidine. The properties of the ferro- and antiferromagnetic state are investigated at the level of the local density approximation and with the hybrid functional B3LYP. Spin density maps illustrate the exchange path via the pyrimidine molecule which mediates the magnetism in the one-dimensional chain. The computed exchange coupling is antiferromagnetic and in reasonable agreement with the experiment. It is suggested that the antiferromagnetic coupling is due to the possibility of stronger delocalization of the charges on the nitrogen atoms, compared to the ferromagnetic case. In addition, computed isotropic and anisotropic hyperfine interaction parameters are compared with recent NMR experiments

Production surfaces and economic optima for corn yields with respect to stand and nitrogen levels

This study presents production functions for three experiments on corn in Iowa. It is fourth in a series of studies designed to derive corn response surfaces, yield isoquants and economic optima in fertilizer use.:! It differs from previous studies in that, for the first time, stand (plant population) is included as a variable input along with a plant nutrient (nitrogen). The analysis permits estimation of yield response to stand and to nitrogen as well as to the interaction between stand and nitrogen. Knowledge of this type is relevant, not only for farm recommendations, but also for improved planning of fertilization experiments. The first experiment reported involved stand levels on Shelby loam and was conducted in Ringgold County in 1956. The other two experiments reported were conducted in 1953, with variable stand and nitrogen levels on Marshall and Seymour silt loams, respectively, and were located in Fremont and Wayne counties.3 Each of these experiments included an early and an adapted variety of corn (Iowa 4297 or Iowa 4397 and A.E.S. 801, respectively)

Solitonic-exchange mechanism of surface~diffusion

We study surface diffusion in the framework of a generalized Frenkel-Kontorova model with a nonconvex transverse degree of freedom. The model describes a lattice of atoms with a given concentration interacting by Morse-type forces, the lattice being subjected to a two-dimensional substrate potential which is periodic in one direction and nonconvex (Morse) in the transverse direction. The results are used to describe the complicated exchange-mediated diffusion mechanism recently observed in MD simulations [J.E. Black and Zeng-Ju Tian, Phys. Rev. Lett. {\bf 71}, 2445-2448(1993)].Comment: 22 Revtex pages, 9 figures to appear in Phys. Rev.

Precise Measurement of Magnetic Field Gradients from Free Spin Precession Signals of 3^{3}He and 129^{129}Xe Magnetometers

We report on precise measurements of magnetic field gradients extracted from transverse relaxation rates of precessing spin samples. The experimental approach is based on the free precession of gaseous, nuclear spin polarized $^3$He and $^{129}$Xe atoms in a spherical cell inside a magnetic guiding field of about 400 nT using LT$_C$ SQUIDs as low-noise magnetic flux detectors. The transverse relaxation rates of both spin species are simultaneously monitored as magnetic field gradients are varied. For transverse relaxation times reaching 100 h, the residual longitudinal field gradient across the spin sample could be deduced to be$|\vec{\nabla}B_z|=(5.6 \pm 0.4)$ pT/cm. The method takes advantage of the high signal-to-noise ratio with which the decaying spin precession signal can be monitored that finally leads to the exceptional accuracy to determine magnetic field gradients at the sub pT/cm scale

Surface Enhancement of Superconductivity in Tin

The possibility of surface enhancement of superconductivity is examined experimentally. It is shown that single crystal tin samples with cold-worked surfaces represent a superconductor with a surface-enhanced order parameter (or negative surface extrapolation length b), whose magnitude can be controlled.Comment: 8 pages, 4 figure

Structural investigation of Fe silicide films grown by pulsed laser deposition

Pulsed laser deposition was used to grow epitaxial β‐FeSi2 films on Si(111) (1×1) and Si(111) (7×7) with the following epitaxial orientations: β‐FeSi2(001)//Si(111) with β‐FeSi2[010]//Si〈110〉 and three rotational variants. Silicide growth was influenced by substrate temperature and deposition rate, but not by the structure of the starting surface. Films containing both β‐FeSi2 and FeSi were formed at low substrate temperatures and high deposition rates, while films containing only β‐FeSi2 were formed at higher substrate temperatures and lower deposition rates. FeSi grains had the following epitaxial relationship to the Si substrate, FeSi(111)//Si(111) with FeSi(110)//Si(112). The microstructure of the silicide films varied with film thickness, as did the roughness at the silicide/Si interface. These results suggest that an Fe‐rich environment was created during the growth of the silicide films.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/70762/2/JAPIAU-76-4-2202-1.pd