Electronic Structure and Heavy Fermion Behavior in LiV_2O_4

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that the electronic structure near the Fermi energy consists of a manifold of 12 bands derived from V $t_{2g}$ states, weakly hybridized with O p states. While the total width of this active manifold is approximately 2 eV, it may be roughly decomposed into two groups: high velocity bands and flatter bands, although these mix in density functional calculations. The flat bands, which are the more atomic-like lead to a high density of states and magnetic instability of local moment character. The value of the on-site exchange energy is sensitive to the exact exchange correlation parameterization used in the calculations, but is much larger than the interaction between neighboring spins, reflecting the weak coupling of the magnetic system with the high velocity bands. A scenario for the observed heavy fermion behavior is discussed in which conduction electrons in the dispersive bands are weakly scattered by local moments associated with strongly correlated electrons in the heavy bands.This is analogous to that in conventional Kondo type heavy fermions, but is unusual in that both the local moments and conduction electrons come from the same d-manifold.Comment: 6 Revtex pages, Postscript figs embedded. Revision: figure 4 replaced with a better version, showing the band character explicitel

Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure

"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in form, but with all the parameters derived rigorously, on the basis of first-principles electronic structure calculations. The method is especially suit for transition-metal oxides and other strongly correlated systems, whose electronic and magnetic properties are predetermined by the behavior of some limited number of states located near the Fermi level. After reviewing general ideas of realistic modeling, we will illustrate abilities of this approach on the wide series of vanadates RVO3 (R= La, Ce, Pr, Nd, Sm, Gd, Tb, Yb, and Y) with distorted perovskite structure. Particular attention will be paid to computational tools, which can be used for microscopic analysis of different spin and orbital states in the partially filled t2g-band. We will explicitly show how the lifting of the orbital degeneracy by the monoclinic distortion stabilizes C-type antiferromagnetic (AFM) state, which can be further transformed to the G-type AFM state by changing the crystal distortion from monoclinic to orthorhombic one. Two microscopic mechanisms of such a stabilization, associated with the one-electron crystal field and electron correlation interactions, are discussed. The flexibility of the orbital degrees of freedom is analyzed in terms of the magnetic-state dependence of interatomic magnetic interactions.Comment: 23 pages, 13 figure

Structural, electronic, and magneto-optical properties of YVO3_3

Optical and magneto-optical properties of YVO$_3$ single crystal were studied in FIR, visible, and UV regions. Two structural phase transitions at 75 K and 200 K were observed and established to be of the first and second order, respectively. The lattice has an orthorhombic $Pbnm$ symmetry both above 200 K as well as below 75 K, and is found to be dimerized monoclinic $Pb11$ in between. We identify YVO$_3$ as a Mott-Hubbard insulator with the optical gap of 1.6 eV. The electronic excitations in the visible spectrum are determined by three $d$-bands at 1.8, 2.4, and 3.3 eV, followed by the charge-transfer transitions at about 4 eV. The observed structure is in good agreement with LSDA+$U$ band structure calculations. By using ligand field considerations, we assigned these bands to the transitions to the $^4A_{2g}$, $^2E_{g} + ^2T_{1g}$, and $^2T_{2g}$ states. The strong temperature dependence of these bands is in agreement with the formation of orbital order. Despite the small net magnetic moment of 0.01 $\mu_B$ per vanadium, the Kerr effect of the order of $0.01^\circ$ was observed for all three $d$-bands in the magnetically ordered phase $T_{\text{N\'eel}}<116 K$. A surprisingly strong enhancement of the Kerr effect was found below 75 K, reaching a maximum of $0.1^\circ$. The effect is ascribed to the non-vanishing net orbital magnetic moment.Comment: Submitted to Phys. Rev.

Orbital state and magnetic properties of LiV_2 O_4

LiV_2 O_4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV_2 O_4 obtained from a combination of density functional theory within the local density approximation and dynamical mean-field theory (DMFT). The DMFT equations are solved by quantum Monte Carlo simulations. The trigonal crystal field splits the V 3d orbitals such that the a_{1g} and e_{g}^{pi} orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the d-d Coulomb interaction leads to an almost localization of one electron per V ion in the a_{1g} orbital, while the e_{g}^{pi} orbitals form relatively broad bands with 1/8 filling. 2The theoretical high-temperature paramagnetic susceptibility chi(T) follows a Curie-Weiss law with an effective paramagnetic moment p_{eff}=1.65 in agreement with the experimental results.Comment: 11 pages, 10 figures, 2 table

Measurement of charm production at central rapidity in proton-proton collisions at s=2.76\sqrt{s} = 2.76 TeV

The $p_{\rm T}$-differential production cross sections of the prompt (B feed-down subtracted) charmed mesons D$^0$, D$^+$, and D$^{*+}$ in the rapidity range $|y|<0.5$, and for transverse momentum $1< p_{\rm T} <12$ GeV/$c$, were measured in proton-proton collisions at $\sqrt{s} = 2.76$ TeV with the ALICE detector at the Large Hadron Collider. The analysis exploited the hadronic decays D$^0 \rightarrow$K$\pi$, D$^+ \rightarrow$K$\pi\pi$, D$^{*+} \rightarrow$D$^0\pi$, and their charge conjugates, and was performed on a $L_{\rm int} = 1.1$ nb$^{-1}$ event sample collected in 2011 with a minimum-bias trigger. The total charm production cross section at $\sqrt{s} = 2.76$ TeV and at 7 TeV was evaluated by extrapolating to the full phase space the $p_{\rm T}$-differential production cross sections at $\sqrt{s} = 2.76$ TeV and our previous measurements at $\sqrt{s} = 7$ TeV. The results were compared to existing measurements and to perturbative-QCD calculations. The fraction of cdbar D mesons produced in a vector state was also determined.Comment: 20 pages, 5 captioned figures, 4 tables, authors from page 15, published version, figures at http://aliceinfo.cern.ch/ArtSubmission/node/307

Bayesian parameter estimation of ligament properties based on tibio-femoral kinematics during squatting

The objective of this study is to estimate the, probably correlated, ligament material properties and attachment sites in a highly non-linear, musculoskeletal knee model based on kinematic data of a knee rig experiment for seven specific specimens. Bayesian parameter estimation is used to account for uncertainty in the limited experimental data by optimization of a high dimensional input parameter space (50 parameters) consistent with all probable solutions. The set of solutions accounts for physiologically relevant ligament strain (ϵ&lt;6%). The transitional Markov Chain Monte Carlo algorithm was used. Alterations to the algorithm were introduced in order to avoid premature convergence. To perform the parameter estimation with feasible computational cost, a surrogate model of the knee model was trained. Results show that there is a large intra- and inter-specimen variability in ligament properties, and that multiple sets of ligament properties fit the experimentally measured tibio-femoral kinematics. Although all parameters were allowed to vary significantly, large interdependence is only found between the reference strain and attachment sites. The large variation between specimens and interdependence between reference strain and attachment sites within one specimen, show the inability to identify a small range of ligament properties representative for the patient population. To limit ligament properties uncertainty in clinical applications, research will need to invest in establishing patient-specific uncertainty ranges and/or accurate in vivo measuring methods of the attachment sites and reference strain and/or alternative (combinations of) movements that would allow identifying a unique solution.</p

Development, characterization, and in vivo validation of a humanized C6 monoclonal antibody that inhibits the membrane attack complex

Damage and disease of nerves activates the complement system. We demonstrated that activation of the terminal pathway of the complement system leads to the formation of the membrane attack complex (MAC) and delays regeneration in the peripheral nervous system. Animals deficient in the complement component C6 showed improved recovery after neuronal trauma. Thus, inhibitors of the MAC might be of therapeutic use in neurological disease. Here, we describe the development, structure, mode of action, and properties of a novel therapeutic monoclonal antibody, CP010, against C6 that prevents formation of the MAC in vivo. The monoclonal antibody is humanized and specific for C6 and binds to an epitope in the FIM1-2 domain of human and primate C6 with sub-nanomolar affinity. Using biophysical and structural studies, we show that the anti-C6 antibody prevents the interaction between C6 and C5/C5b by blocking the C6 FIM1-2:C5 C345c axis. Systemic administration of the anti-C6 mAb caused complete depletion of free C6 in circulation in transgenic rats expressing human C6 and thereby inhibited MAC formation. The antibody prevented disease in experimental autoimmune myasthenia gravis and ameliorated relapse in chronic relapsing experimental autoimmune encephalomyelitis in human C6 transgenic rats. CP010 is a promising complement C6 inhibitor that prevents MAC formation. Systemic administration of this C6 monoclonal antibody has therapeutic potential in the treatment of neuronal disease.Molecular Epidemiolog

Model-independent analysis of Higgs spin and CP properties in the process e+e−→ttˉΦe^+ e^- \to t \bar t \Phi

In this paper we investigate methods to study the $t\bar{t}$ Higgs coupling. The spin and CP properties of a Higgs boson are analysed in a model-independent way in its associated production with a $t\bar{t}$ pair in high-energy $e^+e^-$ collisions. We study the prospects of establishing the CP quantum numbers of the Higgs boson in the CP-conserving case as well as those of determining the CP-mixing if CP is violated. We explore in this analysis the combined use of the total cross section and its energy dependence, the polarisation asymmetry of the top quark and the up-down asymmetry of the antitop with respect to the top-electron plane. We find that combining all three observables remarkably reduces the error on the determination of the CP properties of the Higgs Yukawa coupling. Furthermore, the top polarisation asymmetry and the ratio of cross sections at different collider energies are shown to be sensitive to the spin of the particle produced in association with the top quark pair

Global, regional, and national life expectancy, all-cause mortality, and cause-specific mortality for 249 causes of death, 1980–2015: a systematic analysis for the Global Burden of Disease Study 2015

Background Improving survival and extending the longevity of life for all populations requires timely, robust evidence on local mortality levels and trends. The Global Burden of Disease 2015 Study (GBD 2015) provides a comprehensive assessment of all-cause and cause-specific mortality for 249 causes in 195 countries and territories from 1980 to 2015. These results informed an in-depth investigation of observed and expected mortality patterns based on sociodemographic measures. Methods We estimated all-cause mortality by age, sex, geography, and year using an improved analytical approach originally developed for GBD 2013 and GBD 2010. Improvements included refinements to the estimation of child and adult mortality and corresponding uncertainty, parameter selection for under-5 mortality synthesis by spatiotemporal Gaussian process regression, and sibling history data processing. We also expanded the database of vital registration, survey, and census data to 14 294 geography–year datapoints. For GBD 2015, eight causes, including Ebola virus disease, were added to the previous GBD cause list for mortality. We used six modelling approaches to assess cause-specific mortality, with the Cause of Death Ensemble Model (CODEm) generating estimates for most causes. We used a series of novel analyses to systematically quantify the drivers of trends in mortality across geographies. First, we assessed observed and expected levels and trends of cause-specific mortality as they relate to the Socio-demographic Index (SDI), a summary indicator derived from measures of income per capita, educational attainment, and fertility. Second, we examined factors affecting total mortality patterns through a series of counterfactual scenarios, testing the magnitude by which population growth, population age structures, and epidemiological changes contributed to shifts in mortality. Finally, we attributed changes in life expectancy to changes in cause of death. We documented each step of the GBD 2015 estimation processes, as well as data sources, in accordance with Guidelines for Accurate and Transparent Health Estimates Reporting (GATHER). Findings Globally, life expectancy from birth increased from 61·7 years (95% uncertainty interval 61·4–61·9) in 1980 to 71·8 years (71·5–72·2) in 2015. Several countries in sub-Saharan Africa had very large gains in life expectancy from 2005 to 2015, rebounding from an era of exceedingly high loss of life due to HIV/AIDS. At the same time, many geographies saw life expectancy stagnate or decline, particularly for men and in countries with rising mortality from war or interpersonal violence. From 2005 to 2015, male life expectancy in Syria dropped by 11·3 years (3·7–17·4), to 62·6 years (56·5–70·2). Total deaths increased by 4·1% (2·6–5·6) from 2005 to 2015, rising to 55·8 million (54·9 million to 56·6 million) in 2015, but age-standardised death rates fell by 17·0% (15·8–18·1) during this time, underscoring changes in population growth and shifts in global age structures. The result was similar for non-communicable diseases (NCDs), with total deaths from these causes increasing by 14·1% (12·6–16·0) to 39·8 million (39·2 million to 40·5 million) in 2015, whereas age-standardised rates decreased by 13·1% (11·9–14·3). Globally, this mortality pattern emerged for several NCDs, including several types of cancer, ischaemic heart disease, cirrhosis, and Alzheimer's disease and other dementias. By contrast, both total deaths and age-standardised death rates due to communicable, maternal, neonatal, and nutritional conditions significantly declined from 2005 to 2015, gains largely attributable to decreases in mortality rates due to HIV/AIDS (42·1%, 39·1–44·6), malaria (43·1%, 34·7–51·8), neonatal preterm birth complications (29·8%, 24·8–34·9), and maternal disorders (29·1%, 19·3–37·1). Progress was slower for several causes, such as lower respiratory infections and nutritional deficiencies, whereas deaths increased for others, including dengue and drug use disorders. Age-standardised death rates due to injuries significantly declined from 2005 to 2015, yet interpersonal violence and war claimed increasingly more lives in some regions, particularly in the Middle East. In 2015, rotaviral enteritis (rotavirus) was the leading cause of under-5 deaths due to diarrhoea (146 000 deaths, 118 000–183 000) and pneumococcal pneumonia was the leading cause of under-5 deaths due to lower respiratory infections (393 000 deaths, 228 000–532 000), although pathogen-specific mortality varied by region. Globally, the effects of population growth, ageing, and changes in age-standardised death rates substantially differed by cause. Our analyses on the expected associations between cause-specific mortality and SDI show the regular shifts in cause of death composition and population age structure with rising SDI. Country patterns of premature mortality (measured as years of life lost [YLLs]) and how they differ from the level expected on the basis of SDI alone revealed distinct but highly heterogeneous patterns by region and country or territory. Ischaemic heart disease, stroke, and diabetes were among the leading causes of YLLs in most regions, but in many cases, intraregional results sharply diverged for ratios of observed and expected YLLs based on SDI. Communicable, maternal, neonatal, and nutritional diseases caused the most YLLs throughout sub-Saharan Africa, with observed YLLs far exceeding expected YLLs for countries in which malaria or HIV/AIDS remained the leading causes of early death. Interpretation At the global scale, age-specific mortality has steadily improved over the past 35 years; this pattern of general progress continued in the past decade. Progress has been faster in most countries than expected on the basis of development measured by the SDI. Against this background of progress, some countries have seen falls in life expectancy, and age-standardised death rates for some causes are increasing. Despite progress in reducing age-standardised death rates, population growth and ageing mean that the number of deaths from most non-communicable causes are increasing in most countries, putting increased demands on health systems. Funding Bill &amp; Melinda Gates Foundation