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

Complex itinerant ferromagnetism in noncentrosymmetric Cr11Ge19

The noncentrosymmetric ferromagnet Cr11Ge19 has been investigated by electrical transport, AC and DC magnetization, heat capacity, x-ray diffraction, resonant ultrasound spectroscopy, and first principles electronic structure calculations. Complex itinerant ferromagnetism in this material is indicated by nonlinearity in conventional Arrott plots, unusual behavior of AC susceptibility, and a weak heat capacity anomaly near the Curie temperature (88 K). The inclusion of spin wave excitations was found to be important in modeling the low temperature heat capacity. The temperature dependence of the elastic moduli and lattice constants, including negative thermal expansion along the c axis at low temperatures, indicate strong magneto-elastic coupling in this system. Calculations show strong evidence for itinerant ferromagnetism and suggest a noncollinear ground state may be expected

Stable longitudinal associations of family income with children's hippocampal volume and memory persist after controlling for polygenic scores of educational attainment

Despite common notion that the correlation of socioeconomic status with child cognitive performance may be driven by both environmentally- and genetically-mediated transactional pathways, there is a lack of longitudinal and genetically informed research that examines these postulated associations. The present study addresses whether family income predicts associative memory growth and hippocampal development in middle childhood and tests whether these associations persist when controlling for DNA-based polygenic scores of educational attainment. Participants were 142 6-to-7-year-old children, of which 127 returned when they were 8-to-9 years old. Longitudinal analyses indicated that the association of family income with children's memory performance and hippocampal volume remained stable over this age range and did not predict change. On average, children from economically disadvantaged background showed lower memory performance and had a smaller hippocampal volume. There was no evidence to suggest that differences in memory performance were mediated by differences in hippocampal volume. Further exploratory results suggested that the relationship of income with hippocampal volume and memory in middle childhood is not primarily driven by genetic variance captured by polygenic scores of educational attainment, despite the fact that polygenic scores significantly predicted family income

Ecosystem engineering creates a direct nutritional link between 600-m deep cold-water coral mounds and surface productivity

Cold-water corals (CWCs) form large mounds on the seafloor that are hotspots of biodiversity in the deep sea, but it remains enigmatic how CWCs can thrive in this food-limited environment. Here, we infer from model simulations that the interaction between tidal currents and CWC-formed mounds induces downwelling events of surface water that brings organic matter to 600-m deep CWCs. This positive feedback between CWC growth on carbonate mounds and enhanced food supply is essential for their sustenance in the deep sea and represents an example of ecosystem engineering of unparalleled magnitude. This ’topographically-enhanced carbon pump’ leaks organic matter that settles at greater depths. The ubiquitous presence of biogenic and geological topographies along ocean margins suggests that carbon sequestration through this pump is of global importance. These results indicate that enhanced stratification and lower surface productivity, both expected consequences of climate change, may negatively impact the energy balance of CWCs

Emergence of magnetism in graphene materials and nanostructures

Magnetic materials and nanostructures based on carbon offer unique opportunities for future technological applications such as spintronics. This article reviews graphene-derived systems in which magnetic correlations emerge as a result of reduced dimensions, disorder and other possible scenarios. In particular, zero-dimensional graphene nanofragments, one-dimensional graphene nanoribbons, and defect-induced magnetism in graphene and graphite are covered. Possible physical mechanisms of the emergence of magnetism in these systems are illustrated with the help of computational examples based on simple model Hamiltonians. In addition, this review covers spin transport properties, proposed designs of graphene-based spintronic devices, magnetic ordering at finite temperatures as well as the most recent experimental achievements.Comment: tutorial-style review article -- 18 pages, 19 figure

Continuous isotopic composition measurements of tropospheric CO₂ at Jungfraujoch (3580 m a.s.l.), Switzerland: real-time observation of regional pollution events

A quantum cascade laser based absorption spectrometer (QCLAS) is applied for the first time to perform in situ, continuous and high precision isotope ratio measurements of CO₂ in the free troposphere. Time series of the three main CO₂ isotopologue mixing ratios (¹²C¹⁶CO₂, ¹³C¹⁶CO₂ and ¹²C¹⁸O¹⁶O) have simultaneously been measured at one second time resolution over two years (from August 2008 to present) at the High Altitude Research Station Jungfraujoch (3580 m a.s.l., Switzerland). This work focuses on periods in February 2009 only, when sudden and pronounced enhancements in the tropospheric CO₂ were observed. These short-term changes were closely correlated with variations in CO mixing ratios measured at the same site, indicating combustion related emissions as potential source. The analytical precision of 0.046‰ (at 50 s integration time) for both δ¹³C and δ¹⁸O and the high temporal resolution allowed the application of the Keeling plot method for source signature identification. The spatial origin of these CO₂ emission sources was then determined by backward Lagrangian particle dispersion simulations

Correlated metals and the LDA+U method

While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto LDA+U, we show that LDA+U enhances the Stoner factor, while reducing the density of states. Arguably the most important correlation effects in metals, fluctuation-induced mass renormalization and suppression of the Stoner factor, are missing from LDA+U. On the other hand, for {\it moderately} correlated metals LDA+U may be useful. With this in mind, we derive a new version of LDA+U that is consistent with the Hohenberg-Kohn theorem and can be formulated as a constrained density functional theory. We illustrate all of the above on concrete examples, including the controversial case of magnetism in FeAl.Comment: Substantial changes. In particular, examples of application of the proposed functional are adde

Spontaneous separation of two-component Fermi gases in a double-well trap

The two-component Fermi gas in a double-well trap is studied using the density functional theory and the density profile of each component is calculated within the Thomas-Fermi approximation. We show that the two components are spatially separate in the two wells once the repulsive interaction exceeds the Stoner point, signaling the occurrence of the ferromagnetic transition. Therefore, the double-well trap helps to explore itinerant ferromagnetism in atomic Fermi gases, since the spontaneous separation can be examined by measuring component populations in one well.Comment: 6 pages, 6 figures, to appear in ep

Finite-temperature magnetism of Fex_xPd1−x_{1-x} and Cox_xPt1−x_{1-x} alloys

The finite-temperature magnetic properties of Fe$_x$Pd$_{1-x}$ and Co$_x$Pt$_{1-x}$ alloys have been investigated. It is shown that the temperature-dependent magnetic behaviour of alloys, composed of originally magnetic and non-magnetic elements, cannot be described properly unless the coupling between magnetic moments at magnetic atoms (Fe,Co) mediated through the interactions with induced magnetic moments of non-magnetic atoms (Pd,Pt) is included. A scheme for the calculation of the Curie temperature ($T_C$) for this type of systems is presented which is based on the extended Heisenberg Hamiltonian with the appropriate exchange parameters $J_{ij}$ obtained from {\em ab-initio} electronic structure calculations. Within the present study the KKR Green's function method has been used to calculate the $J_{ij}$ parameters. A comparison of the obtained Curie temperatures for Fe$_x$Pd$_{1-x}$ and Co$_x$Pt$_{1-x}$ alloys with experimental data shows rather good agreement.Comment: 10 pages, 12 figure