Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si

We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the density to be an excellent predictor of the discrepancy between VMC and LDA energy densities in each system. A simple Laplacian-based correction to the LDA energy density is developed by means of a least square fit to the VMC XC energy density for the crystal, which fits the homogeneous electron gas and Si atom without further effort.Comment: 4 pages, 3 figures, submitted to Phys. Rev. Let

Quantifying spin Hall angles from spin pumping: Experiments and Theory

Spin Hall effects intermix spin and charge currents even in nonmagnetic materials and, therefore, ultimately may allow the use of spin transport without the need for ferromagnets. We show how spin Hall effects can be quantified by integrating permalloy/normal metal (N) bilayers into a coplanar waveguide. A dc spin current in N can be generated by spin pumping in a controllable way by ferromagnetic resonance. The transverse dc voltage detected along the permalloy/N has contributions from both the anisotropic magnetoresistance (AMR) and the spin Hall effect, which can be distinguished by their symmetries. We developed a theory that accounts for both. In this way, we determine the spin Hall angle quantitatively for Pt, Au and Mo. This approach can readily be adapted to any conducting material with even very small spin Hall angles.Comment: 4 pages, 4 figure

Magnetic Structure in Fe/Sm-Co Exchange Spring Bilayers with Intermixed Interfaces

The depth profile of the intrinsic magnetic properties in an Fe/Sm-Co bilayer fabricated under nearly optimal spring-magnet conditions was determined by complementary studies of polarized neutron reflectometry and micromagnetic simulations. We found that at the Fe/Sm-Co interface the magnetic properties change gradually at the length scale of 8 nm. In this intermixed interfacial region, the saturation magnetization and magnetic anisotropy are lower and the exchange stiffness is higher than values estimated from the model based on a mixture of Fe and Sm-Co phases. Therefore, the intermixed interface yields superior exchange coupling between the Fe and Sm-Co layers, but at the cost of average magnetization.Comment: 16 pages, 6 figures and 1 tabl

A hard metallic material: Osmium Diboride

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interaction are 364 and 365 Gpa respectively, both are in good agreement with experiment (365-395 Gpa). The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.Comment: Figures improve

SapFix: Automated End-To-End Repair at Scale

We report our experience with SapFix: the first deployment of automated end-to-end fault fixing, from test case design through to deployed repairs in production code. We have used SapFix at Facebook to repair 6 production systems, each consisting of tens of millions of lines of code, and which are collectively used by hundreds of millions of people worldwide

Coupling molecular spin centers to microwave planar resonators: towards integration of molecular qubits in quantum circuits

We present spectroscopic measurements looking for the coherent coupling between molecular magnetic centers and microwave photons. The aim is to find the optimal conditions and the best molecular features to achieve the quantum strong coupling regime, for which coherent dynamics of hybrid photon-spin states take place. To this end, we used a high critical temperature YBCO superconducting planar resonator working at 7.7 GHz and at low temperatures to investigate three molecular mononuclear coordination compounds, namely (PPh4)2[Cu(mnt)2] (where mnt2- = maleonitriledithiolate), [ErPc2]-TBA+ (where pc2- is the phtalocyaninato and TBA+ is the tetra-n-butylammonium cation) and Dy(trensal) (where H3trensal = 2,2′,2′′-tris(salicylideneimino)triethylamine). Although the strong coupling regime was not achieved in these preliminary experiments, the results provided several hints on how to design molecular magnetic centers to be integrated into hybrid quantum circuits

Inhibitory effect of Acacia hamulosa methanolic extract on the corrosion of mild steel in 1 M hydrochloric acid

The flora of Saudi Arabia comprises about 18 species of Acacia species including Acacia hamulosa Benth. The methanolic extract of the flowering tops of A. hamulosa was tested for its radical scavenging activity toward 2,2-diphenyl-1-pricylhydrazyl (DPPH) radical and the activity was compared with L-ascorbic acid, quercetin and Trolox as standards. The total phenolic content was determined using Folin-Ciocalteu method. In addition the methanolic extract has been evaluated as a corrosion inhibitor for steel in 1 M HCl solution by means of weight loss measurements, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS). Tafel polarization study revealed that extract of Acacia hamulosa acts as a cathodic type inhibitor. Inhibition was found to increase with increasing concentration of the extract of Acacia hamulosa. Values of inhibition efficiency calculated from weight loss, Tafel polarization curves, and EIS are in good agreement. The effect of temperature on the corrosion behaviour of mild steel in 1 M HCl with addition of extract was also studied and thermodynamic parameters were determined and discussed.               KEY WORDS: Acacia hamulosa, Extract, Polyphenols, Antioxidant corrosion, Electrochemical study Bull. Chem. Soc. Ethiop. 2018, 32(2), 323-335.DOI: https://dx.doi.org/10.4314/bcse.v32i2.1

Multi-component Transparent Conducting Oxides: Progress in Materials Modelling

Transparent conducting oxides (TCOs) play an essential role in modern optoelectronic devices through their combination of electrical conductivity and optical transparency. We review recent progress in our understanding of multi-component TCOs formed from solid-solutions of ZnO, In2O3, Ga2O3 and Al2O3, with a particular emphasis on the contributions of materials modelling, primarily based on Density Functional Theory. In particular, we highlight three major results from our work: (i) the fundamental principles governing the crystal structures of multi-component oxide structures including (In2O3)(ZnO)n, named IZO, and (In2O3)m(Ga2O3)l(ZnO)n, named IGZO; (ii) the relationship between elemental composition and optical and electrical behaviour, including valence band alignments; (iii) the high-performance of amorphous oxide semiconductors. From these advances, the challenge of the rational design of novel electroceramic materials is discussed.Comment: Part of a themed issue of Journal of Physics: Condensed Matter on "Semiconducting Oxides". In Press (2011