First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders of V, Mn and Fe linear chains at the equilibrium interatomic distances are non-collinear (NC) spin-density waves (SDWs) with characteristic equilibrium wave vectors q that depend on the composition and interatomic distance. The electronic and magnetic properties of these novel spin-spiral structures are discussed from a local perspective by analyzing the spin-polarized electronic densities of states, the local magnetic moments and the spin-density distributions for representative values q. Second, we investigate the stability of NC spin arrangements in Fe zigzag chains and ladders. We find that the non-collinear SDWs are remarkably stable in the biatomic chains (square ladder), whereas ferromagnetic order (q =0) dominates in zigzag chains (triangular ladders). The different magnetic structures are interpreted in terms of the corresponding effective exchange interactions J(ij) between the local magnetic moments μ(i) and μ(j) at atoms i and j. The effective couplings are derived by fitting a classical Heisenberg model to the ab initio magnon dispersion relations. In addition they are analyzed in the framework of general magnetic phase diagrams having arbitrary first, second, and third nearest-neighbor (NN) interactions J(ij). The effect of external electric fields (EFs) on the stability of NC magnetic order has been quantified for representative monoatomic free-standing and deposited chains. We find that an external EF, which is applied perpendicular to the chains, favors non-collinear order in V chains, whereas it stabilizes the ferromagnetic (FM) order in Fe chains. Moreover, our calculations reveal a change in the magnetic order of V chains deposited on the Cu(110) surface in the presence of external EFs. In this case the NC spiral order, which was unstable in the absence of EF, becomes the most favorable one when perpendicular fields of the order of 0.1 V/Å are applied. As a final application of the theory we study the magnetic interactions within monoatomic TM chains deposited on graphene sheets. One observes that even weak chain substrate hybridizations can modify the magnetic order. Mn and Fe chains show incommensurable NC spin configurations. Remarkably, V chains show a transition from a spiral magnetic order in the freestanding geometry to FM order when they are deposited on a graphene sheet. Some TM-terminated zigzag graphene-nanoribbons, for example V and Fe terminated nanoribbons, also show NC spin configurations. Finally, the magnetic anisotropy energies (MAEs) of TM chains on graphene are investigated. It is shown that Co and Fe chains exhibit significant MAEs and orbital magnetic moments with in-plane easy magnetization axis. The remarkable changes in the magnetic properties of chains on graphene are correlated to charge transfers from the TMs to NN carbon atoms. Goals and limitations of this study and the resulting perspectives of future investigations are discussed.

La revolución como metáfora política: para una comprensión de la revolución fascista de Benito Mussolini

Asumiendo que existe una tendencia de la opinión pública y académica por relacionar la idea de revolución con procesos netamente de izquierda, se propone comprender el término como concepto y como metáfora con el fin de alejarlo de la polarización ideológica. En esta investigación se abordan los conceptos políticos y su relación con las metáforas a partir de unos principios teóricos básicos: la idea de Koselleck de que los conceptos tienen historia, y la idea de Blumenberg de que muchos conceptos fundamentales son potentes porque en el fondo son metáforas. Posteriormente se observa cómo las diferentes posturas políticas han adoptado o rechazado la idea de revolución como parte de sus proyectos políticos. Finalmente, el caso del fascismo se presenta como un escenario clave para comprobar la trascendencia del concepto y las implicaciones de su uso en términos discursivos y prácticos

Self-medication and related terms: a conceptual reflection

Introduction: self-medication has become a growing practice in the world population. This phenomenon has been promoted as a form of self-care, with a positive impact on reducing spending in health systems, however there is concern about the potential negative effects related to inadequate diagnosis and treatment, which can affect health of individuals. This dual perception of the phenomenon is partly related to a variety of terms and concepts used, that make difficult its theoretical and empirical approach. Harmonization of the definitions involved is required in order to make adequate epidemiological comparisons. Objectives: analyze the concept of self medication and related terms from the definitions in the literature of the subject. Conclusions: in the last four decades it has been an evolution of both the wording and the definitions related to self-medication, from a very simple concept that implies the absence of prescription, to more complex ones that encompass very diverse behaviors, even those mediated by an act of prescription but not followed or not completed by the patient. Additionally the conceptual proliferation seen, justify the ordering of the terms related to self-medication. This paper presents a proposal for classification in four groups: a. self-medication, b. self care, c. pharmaceutical preparations and medicines, and d. prescription. This proposal should facilitate the exploration and analysis of the phenomenon and allow future theoretical approaches.

An analysis of the Spanish public universities missions in efficiency terms. 'Un análisis de las misiones de las universidades públicas españolas en términos de eficiencia'.

Resumen basado en el de la publicación

GCSE English technical terms : higher and foundation tiers.

Explica los elementos gramaticales para alumnos de catorce a dieceséis años de edad y de la etapa 4 (Key Stage 4), que preparan el General Certificate Secondary Education (GCSE) en la materia de lengua inglesa. En sus siete secciones define elementos como los nombres, los pronombres, los verbos, los adjetivos, los adverbios y las preposiciones; los signos de puntuación e imágenes rétoricas (metáfora, simil) y algunos ejemplos de escritos redactados en prosa y en verso.

An A-Z of ELT: A dictionary of terms and concepts used in English Language Teaching.

Este es un libro para profesores de inglés como lengua extranjera. La formación y el desarrollo no sólo implican la adquisición de nuevas habilidades y técnicas sino también un lenguaje especializado para poder hablar. Este libro es más que solo un glosario o un diccionario, es también una enciclopedia donde cada entrada ofrece un breve resumen de los principales temas, debates y las implicaciones prácticas asociadas a cada concepto, así como conexiones entre conceptos relacionados. Para usuarios que están interesados en seguir áreas particulares con más detalle, hay una lista de documentos relacionados al final del libro.

Una manera de introducir el concepto de orbital : oxidación del anhídrido sulfuroso.

Notas sobre como introducir a los alumnos en la geometría de las moléculas mediante la observación directa, utilizando globos para visualizar los orbitales atómicos en las clases de química.

Analysing Strategy Use in Terms of the Four Parameters of Strategic Competence : Contributions from a Numerosity Judgement Task.'Analizando el uso de estrategias en términos de cuatro parámetros de la competencia estratégica: contribuciones de una tarea de juicio de cantidad'.

Resumen tomado parcialmente de la revista.- El artículo forma parte de un monográfico de la revista dedicado a Psicología de las Matemáticas

Infrahumanization in children : An evaluation of 70 terms relating to humanity

Resumen tomado de la publicaci??n

Selected configuration interaction with truncation energy error and application to the Ne atom

Selected configuration interaction (SCI) for atomic and molecular electronic structure calculations is reformulated in a general framework encompassing all CI methods. The linked cluster expansion is used as an intermediate device to approximate CI coefficients BK of disconnected configurations (those that can be expressed as products of combinations of singly and doubly excited ones) in terms of CI coefficients of lower-excited configurations where each K is a linear combination of configuration-state-functions (CSFs) over all degenerate elements of K. Disconnected configurations up to sextuply excited ones are selected by Brown's energy formula, ΔEK=(E-HKK)BK2/(1-BK2), with BK determined from coefficients of singly and doubly excited configurations. The truncation energy error from disconnected configurations, Δdis, is approximated by the sum of ΔEKS of all discarded Ks. The remaining (connected) configurations are selected by thresholds based on natural orbital concepts. Given a model CI space M, a usual upper bound ES is computed by CI in a selected space S, and EM=E S+ΔEdis+δE, where δE is a residual error which can be calculated by well-defined sensitivity analyses. An SCI calculation on Ne ground state featuring 1077 orbitals is presented. Convergence to within near spectroscopic accuracy (0.5 cm-1) is achieved in a model space M of 1.4× 109 CSFs (1.1 × 1012 determinants) containing up to quadruply excited CSFs. Accurate energy contributions of quintuples and sextuples in a model space of 6.5 × 1012 CSFs are obtained. The impact of SCI on various orbital methods is discussed. Since ΔEdis can readily be calculated for very large basis sets without the need of a CI calculation, it can be used to estimate the orbital basis incompleteness error. A method for precise and efficient evaluation of ES is taken up in a companion paper

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Restricted Hartree-Fock 6-31G calculations of electrical and mechanical anharmonicity contributions to the longitudinal vibrational second hyperpolarizability have been carried out for eight homologous series of conjugated oligomers - polyacetylene, polyyne, polydiacetylene, polybutatriene, polycumulene, polysilane, polymethineimine, and polypyrrole. To draw conclusions about the limiting infinite polymer behavior, chains containing up to 12 heavy atoms along the conjugated backbone were considered. In general, the vibrational hyperpolarizabilities are substantial in comparison with their static electronic counterparts for the dc-Kerr and degenerate four-wave mixing processes (as well as for static fields) but not for electric field-induced second harmonic generation or third harmonic generation. Anharmonicity terms due to nuclear relaxation are important for the dc-Kerr effect (and for the static hyperpolarizability) in the σ-conjugated polymer, polysilane, as well as the nonplanar π systems polymethineimine and polypyrrole. Restricting polypyrrole to be planar, as it is in the crystal phase, causes these anharmonic terms to become negligible. When the same restriction is applied to polymethineimine the effect is reduced but remains quantitatively significant due to the first-order contribution. We conclude that anharmonicity associated with nuclear relaxation can be ignored, for semiquantitative purposes, in planar π-conjugated polymers. The role of zero-point vibrational averaging remains to be evaluated

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

Two common methods of accounting for electric-field-induced perturbations to molecular vibration are analyzed and compared. The first method is based on a perturbation-theoretic treatment and the second on a finite-field treatment. The relationship between the two, which is not immediately apparent, is made by developing an algebraic formalism for the latter. Some of the higher-order terms in this development are documented here for the first time. As well as considering vibrational dipole polarizabilities and hyperpolarizabilities, we also make mention of the vibrational Stark effec

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential

Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory, fourth-order Møller-Plesset perturbation theory with single, double and quadruple excitations, coupled cluster theory with single and double excitations (CCSD), and with triple excitations treated perturbatively [CCSD(T)]) and hybrid density functional theory using the B3LYP functional, in combination with a hierarchical series of ten Gaussian-type basis sets, up to g polarization. Relativistic effects are taken into account either through a relativistic effective core potential for palladium or through a full four-component all-electron approach. Counterpoise corrected relative energies of stationary points are converged to within 0.1-0.2 kcal/mol as a function of the basis-set size. Our best estimate of kinetic and thermodynamic parameters is -8.1 (-8.3) kcal/mol for the formation of the reactant complex, 5.8 (3.1) kcal/mol for the activation energy relative to the separate reactants, and 0.8 (-1.2) kcal/mol for the reaction energy (zero-point vibrational energy-corrected values in parentheses). This agrees well with available experimental data. Our work highlights the importance of sufficient higher angular momentum polarization functions, f and g, for correctly describing metal-d-electron correlation and, thus, for obtaining reliable relative energies. We show that standard basis sets, such as LANL2DZ+ 1f for palladium, are not sufficiently polarized for this purpose and lead to erroneous CCSD(T) results. B3LYP is associated with smaller basis set superposition errors and shows faster convergence with basis-set size but yields relative energies (in particular, a reaction barrier) that are ca. 3.5 kcal/mol higher than the corresponding CCSD(T) values

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Initial convergence of the perturbation series expansion for vibrational nonlinear optical (NLO) properties was analyzed. The zero-point vibrational average (ZPVA) was obtained through first-order in mechanical plus electrical anharmonicity. Results indicated that higher-order terms in electrical and mechanical anharmonicity can make substantial contributions to the pure vibrational polarizibility of typical NLO molecules