Direct evaluation of the isotope effect within the framework of density functional theory for superconductors

Within recent developments of density functional theory, its numerical implementation and of the superconducting density functional theory is nowadays possible to predict the superconducting critical temperature, Tc, with sufficient accuracy to anticipate the experimental verification. In this paper we present an analytical derivation of the isotope coefficient within the superconducting density functional theory. We calculate the partial derivative of Tc with respect to atomic masses. We verified the final expression by means of numerical calculations of isotope coefficient in monatomic superconductors (Pb) as well as polyatomic superconductors (CaC6). The results confirm the validity of the analytical derivation with respect to the finite difference methods, with considerable improvement in terms of computational time and calculation accuracy. Once the critical temperature is calculated (at the reference mass(es)), various isotope exponents can be simply obtained in the same run. In addition, we provide the expression of interesting quantities like partial derivatives of the deformation potential, phonon frequencies and eigenvectors with respect to atomic masses, which can be useful for other derivations and applications

First-principles study of thin magnetic transition-metal silicide films on Si(001)

In order to combine silicon technology with the functionality of magnetic systems, a number of ferromagnetic (FM) materials have been suggested for the fabrication of metal/semiconductor heterojunctions. In this work, we present a systematic study of several candidate materials in contact with the Si surface. We employ density-functional theory calculations to address the thermodynamic stability and magnetism of both pseudomorphic CsCl-like $M$Si ($M$=Mn, Fe, Co, Ni) thin films and Heusler alloy $M_2$MnSi ($M$=Fe, Co, Ni) films on Si(001). Our calculations show that Si-termination of the $M$Si films is energetically preferable during epitaxy since it minimizes the energetic cost of broken bonds at the surface. Moreover, we can explain the calculated trends in thermodynamic stability of the $M$Si thin films in terms of the $M$-Si bond-strength and the $M$ 3d orbital occupation. From our calculations, we predict that ultrathin MnSi films are FM with sizable spin magnetic moments at the Mn atoms, while FeSi and NiSi films are nonmagnetic. However, CoSi films display itinerant ferromagnetism. For the $M_2$MnSi films with Heusler-type structure, the MnSi termination is found to have the highest thermodynamic stability. In the FM ground state, the calculated strength of the effective coupling between the magnetic moments of Mn atoms within the same layer approximately scales with the measured Curie temperatures of the bulk $M_2$MnSi compounds. In particular, the Co$_2$MnSi/Si(001) thin film has a robust FM ground state as in the bulk, and is found to be stable against a phase separation into CoSi/Si(001) and MnSi/Si(001) films. Hence this material is of possible use in FM-Si heterojunctions and deserves further experimental investigations.Comment: 13 pages, 8 figure

Spectrophotometric determination of the deltamethrin

In the province of Corrientes is found highest production of indoor plants from all Argentina, specially in the northeast of this province. This is because the low frequency orthelack of frosts, allowing a lower cost in the production, since heating is not needed. In this type of cultive is commonly used thedeltamethrin, as the result of this, the validation of a simple method comparable with the gas chromatography for the determination of this Pesticide on both, irrigation and consumption water, was studied. In this work, a spectrophotometric method is proposed for the determination of deltamethrin inirrigation water from the area of flower crops located in the Department of Concepción in the province of Corrientes. Deltamethrin solutions in a range from 0,025 to 1 mg/L on irrigation water were prepared. The absorbance spectrum was scanned between 200 and 400 nm. The maximum absorbance was found at 220 nm. A calibration curve in the range from 0.025 to 1 mg/L, responded to A = (0.3246± 0.0224) C + (0.0096 ± 0.0068) with R2 = 0.998. The % RSD was 0.961 indicating good repeatability for the analytical procedure. The accuracy in the recovery experience was 99.0 - 109.6%. The statistical comparison using the t-test and the F-test indicates that there are no significant differences between GC and spectrophotometric methods, with a confidence level of 95%. The specificity and intermediate accuracy tests were satisfactory.Fil: Gimenez, L. I.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Química; ArgentinaFil: Michellod, A. M. M.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Química; ArgentinaFil: Jorge, M. J.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Química; ArgentinaFil: Pila, Andrea Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaFil: Bordón, Alexander Germán. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Química; ArgentinaFil: Profeta, Mariela Inés. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Química; ArgentinaFil: Romero, Jorge Marcelo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Química; ArgentinaFil: Jorge, Nelly Lidia. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Química; Argentin

Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach

We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order perturbation of the electronic charge density and on the localization of the deformation potential in the Wannier function basis. This allows for calculation of phonon dispersion curves free from convergence issues related to Brillouin zone sampling. In addition our approach justify the use of the static screened potential in the calculation of the phonon linewidth due to decay in electron-hole pairs. We apply the method to the calculation of the phonon dispersion and electron-phonon coupling in MgB$_2$ and CaC$_6$. In both compounds we demonstrate the occurrence of several Kohn anomalies, absent in previous calculations, that are manifest only after careful electron and phonon momentum integration. In MgB$_2$, the presence of Kohn anomalies on the E$_{2g}$ branches improves the agreement with measured phonon spectra and affects the position of the main peak in the Eliashberg function. In CaC$_6$ we show that the non-adiabatic effects on in-plane carbon vibrations are not localized at zone center but are sizable throughout the full Brillouin zone. Our method opens new perspectives in large-scale first-principles calculations of dynamical properties and electron-phonon interaction.Comment: 18 pages, 8 figure

Static and Dynamical Susceptibility of LaO1-xFxFeAs

The mechanism of superconductivity and magnetism and their possible interplay have recently been under debate in pnictides. A likely pairing mechanism includes an important role of spin fluctuations and can be expressed in terms of the magnetic susceptibility chi. The latter is therefore a key quantity in the determination of both the magnetic properties of the system in the normal state, and of the contribution of spin fluctuations to the pairing potential. A basic ingredient to obtain chi is the independent-electron susceptibility chi0. Using LaO1-xFxFeAs as a prototype material, in this report we present a detailed ab-initio study of chi0(q,omega), as a function of doping and of the internal atomic positions. The resulting static chi0(q,0) is consistent with both the observed M-point related magnetic stripe phase in the parent compound, and with the existence of incommensurate magnetic structures predicted by ab-initio calculations upon doping.Comment: 15 pages, 8 figure

Fermi-surface topological phase transition and horizontal order-parameter nodes in CaFe2_2As2_2 under pressure

Iron-based compounds (IBS) display a surprising variety of superconducting properties that seems to arise from the strong sensitivity of these systems to tiny details of the lattice structure. In this respect, systems that become superconducting under pressure, like CaFe$_2$As$_2$, are of particular interest. Here we report on the first directional point-contact Andreev-reflection spectroscopy (PCARS) measurements on CaFe$_2$As$_2$ crystals under quasi-hydrostatic pressure, and on the interpretation of the results using a 3D model for Andreev reflection combined with ab-initio calculations of the Fermi surface (within the density functional theory) and of the order parameter symmetry (within a random-phase-approximation approach in a ten-orbital model). The almost perfect agreement between PCARS results at different pressures and theoretical predictions highlights the intimate connection between the changes in the lattice structure, a topological transition in the hole-like Fermi surface sheet, and the emergence on the same sheet of an order parameter with a horizontal node line.Comment: 13 pages, 8 color figures. This is an author-created, un-copyedited version of an article published in Scientific Reports. The published version is available online, together with Supplementary Information, at http://www.nature.com/articles/srep2639

Common effect of chemical and external pressures on the magnetic properties of RECoPO (RE = La, Pr)

We report a detailed investigation of RECoPO (RE = La, Pr) and LaCoAsO materials performed by means of muon spin spectroscopy. Zero-field measurements show that the electrons localized on the Pr$^{3+}$ ions do not play any role in the static magnetic properties of the compounds. Magnetism at the local level is indeed fully dominated by the weakly-itinerant ferromagnetism from the Co sublattice only. The increase of the chemical pressure triggered by the different ionic radii of La$^{3+}$ and Pr$^{3+}$, on the other hand, plays a crucial role in enhancing the value of the magnetic critical temperature and can be mimicked by the application of external hydrostatic pressure up to 24 kbar. A sharp discontinuity in the local magnetic field at the muon site in LaCoPO at around 5 kbar suggests a sizeable modification in the band structure of the material upon increasing pressure. This scenario is qualitatively supported by \emph{ab-initio} density-functional theory calculations.Comment: 13 pages, 10 figure