Fractional charges in pyrochlore lattices

A pyrochlore lattice is considered where the average electron number of electrons per site is half--integer, concentrating on the case of exactly half an electron per site. Strong on-site repulsions are assumed, so that all sites are either empty or singly occupied. Where there are in addition strong nearest--neighbour repulsions, a tetrahedron rule comes into effect, as previously suggested for magnetite. We show that in this case, there exist excitations with fractional charge (+/-) e/2. These are intimately connected with the high degeneracy of the ground state in the absence of kinetic energy terms. When an additional electron is inserted into the system, it decays into two point like excitations with charge -e/2, connected by a Heisenberg spin chain which carries the electron's spin.Comment: 10 pages, 4 eps figures. To appear in Decemeber issue of Annalen der Physi

Changes of Structure and Bonding with Thickness in Chalcogenide Thin Films

Extreme miniaturization is known to be detrimental for certain properties, such as ferroelectricity in perovskite oxide films below a critical thickness. Remarkably, few-layer crystalline films of monochalcogenides display robust in-plane ferroelectricity with potential applications in nanoelectronics. These applications critically depend on the electronic properties and the nature of bonding in the 2D limit. A fundamental open question is thus to what extent bulk properties persist in thin films. Here, this question is addressed by a first-principles study of the structural, electronic, and ferroelectric properties of selected monochalcogenides (GeSe, GeTe, SnSe, and SnTe) as a function of film thickness up to 18 bilayers. While in selenides a few bilayers are sufficient to recover the bulk behavior, the Te-based compounds deviate strongly from the bulk, irrespective of the slab thickness. These results are explained in terms of depolarizing fields in Te-based slabs and the different nature of the chemical bond in selenides and tellurides. It is shown that GeTe and SnTe slabs inherit metavalent bonding of the bulk phase, despite structural and electronic properties being strongly modified in thin films. This understanding of the nature of bonding in few-layers structures offers a powerful tool to tune materials properties for applications in information technology

A review on disorder-driven metal-insulator transition in crystalline vacancy-rich GeSbTe phase-change materials

Metal-insulator transition (MIT) is one of the most essential topics in condensed matter physics and materials science. The accompanied drastic change in electrical resistance can be exploited in electronic devices, such as data storage and memory technology. It is generally accepted that the underlying mechanism of most MITs is an interplay of electron correlation effects (Mott type) and disorder effects (Anderson type), and to disentangle the two effects is difficult. Recent progress on the crystalline Ge1Sb2Te4 (GST) compound provides compelling evidence for a disorder-driven MIT. In this work, we discuss the presence of strong disorder in GST, and elucidate its effects on electron localization and transport properties. We also show how the degree of disorder in GST can be reduced via thermal annealing, triggering a disorder-driven metal-insulator transition. The resistance switching by disorder tuning in crystalline GST may enable novel multilevel data storage devices

Wave function mapping in graphene quantum dots with soft confinement

Using low-temperature scanning tunneling spectroscopy, we map the local density of states (LDOS) of graphene quantum dots supported on Ir(111). Due to a band gap in the projected Ir band structure around the graphene K point, the electronic properties of the QDs are dominantly graphene-like. Indeed, we compare the results favorably with tight binding calculations on the honeycomb lattice based on parameters derived from density functional theory. We find that the interaction with the substrate near the edge of the island gradually opens a gap in the Dirac cone, which implies soft-wall confinement. Interestingly, this confinement results in highly symmetric wave functions. Further influences of the substrate are given by the known moir{\'e} potential and a 10% penetration of an Ir surface resonanceComment: 7 pages, 11 figures, DFT calculations directly showing the origin of soft confinment, correct identification of the state penetrating from Ir(111) into graphen

Strain development and damage accumulation under ion irradiation of polycrystalline Ge-Sb-Te alloys

The atomic displacement produced by ion irradiation with 150 keV Ar+ ions has been studied in Ge1Sb2Te4 and Ge2Sb2Te5. Electrical, optical and structural measurements have been employed to characterize the induced electrical and structural modifications. At low temperature the amorphization threshold, evaluated by in situ reflectivity measurements, is independent of the composition and the crystalline structure, and it is equal to 1 x 1013 cm-2. At room temperature, at which dynamic annealing can take place, Ge2Sb2Te5 and Ge1Sb2Te4 in the rocksalt phase exhibit the same amorphization threshold (3 x 1013 cm-2). In the trigonal structure, instead, a higher fluence is required to amorphize the Ge1Sb2Te4, compared to Ge2Sb2Te5. The observed differences between the two compositions can be explained considering the effect of dynamic annealing during ion irradiation of the trigonal phase, which is characterized by the presence of van der Waals gaps. These may act as a preferential sink for the diffusion of the displaced atoms and the filling of these gaps tunes the electronic and structural properties. Filling of about 30% of the gaps produces an electronic transition from metallic to insulating behavior. By further increasing the disorder and filling more than 70% of the gaps the films convert into the rocksalt phase

Experimental and ab initio molecular dynamics study of the structure and physical properties of liquid GeTe

GeTe is a prototypical phase-change material employed in data storage devices. In this work, the atomic structure of liquid GeTe is studied by x-ray and neutron diffraction in the temperature range from 1197 to 998 K. The dynamic viscosity is measured from 1273 to 953 K, which is 55 K below the solidification point, using an oscillating-cup viscometer. The density of liquid GeTe between 1293 and 973 K is determined by the high-energy γ-ray attenuation method. The experiments are complemented with ab initio molecular dynamics (AIMD) simulations based on density functional theory (DFT). Compatibility of the AIMD-DFT models with the diffraction data is proven by simultaneous fitting of all data sets in the frame of the reverse Monte Carlo simulation technique. It is shown that octahedral order dominates in liquid GeTe, although tetrahedral structures are also present. The viscosity of the equilibrium and weakly undercooled liquid GeTe obeys the Arrhenius law with a small activation energy of the order of 0.3 eV, which is indicative of a highly fragile liquid. The calculated density of states and electronic wave functions point to the existence of a pseudogap and localized electron states within the gap in the equilibrium liquid near the melting point as well as in the undercooled liquid

First evidence of vivianite in human bones from a third millennium BC Domus de Janas : Filigosa tomb 1, Macomer (NU), Sardinia

Altres ajuts: Acord transformatiu CRUE-CSICSardinia is an island located in the middle of the Mediterranean Sea. Due to its position geologically acquired in the Middle Miocene (around 16 Ma ago), this island had a very strategic position in antiquity, as it was involved into all the trade routes that crossed the Mediterranean Sea; however, it developed original archaeological features up to the Iron Age. During the Final Neolithic, the Ozieri's Culture developed throughout the Sardinian territory, with diffusion of typically hypogea graves named Domus de Janas. The study was conducted inside the Domus de Janas at Filigosa necropolis, located on a tuffaceous hillside near the village of Macomer in the area of Marghine, Central-Western Sardinia. Tomb 1 dating back to the beginning of the third millennium BC had been excavated by Professor E. Contu in 1965 At the time of first excavation, this tomb showed very particular conditions that had enabled an excellent conservation of several osteological and wooden samples. This paper focuses on the presence of vivianite deposits on human bones and its origin. For such a mineral to be formed an interaction between phosphate, iron and water has to occur. These findings can be considered the first evidence of such mineral in a Sardinian archaeological site, and one of the most ancient findings of this mineral in Italy, as well as the first evidence observed in prehistoric sites related to a period before the introduction of iron use

PIN92 Quality of Life Among Hiv Patients: Results from the Ianua Clinical Trial

OBJECTIVES To understand the relationship between socio-demographic variables, clinical factors, highly active anti-retroviral therapy (HAART) and health related quality of life (QoL) in HIV-infected individuals participants in the IANUA multicenter study. METHODS Data relating to patients with HIV infection admitted to 3 infectious disease units in Genoa (Italy) between 2012 and 2014 are collected and analyzed. Univariate and multivariate association of demographic and clinical factors with QoL (computed using EQ-5D-3L) are examined. QoL determinants are assessed using a tobit model, while a logistic model is implemented in order to investigate the relation between specific patients characteristics and the likelihood of having higher QoL. RESULTS Results of the empirical modeling suggest that being Italian and having a job are positively associate with QoL, whereas being a female, taking other drugs in addition to anti-retroviral drugs and being subsidisied are negatively related to QoL. Among clinical factors, CD4 cell count level cannot be considered as significant predictor of QoL, while higher QoL seem to be defined by single tablet regimens. CONCLUSION The study investigates the major determinants of QoL among HIV patients and the results provide some informative tools useful to improve strategies aiming at maximizing QoL. As monitoring of QoL is nowadays a priority for clinicians, further work will be based on \u201cdynamic\u201d analysis comparing QoL at the initial time and QoL at 6-months follow up

Discovering electron transfer driven changes in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S, O)

Understanding the nature of chemical bonding in solids is crucial to comprehend the physical and chemical properties of a given compound. To explore changes in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S, O), a combination of property-, bond breaking- and quantum-mechanical bonding descriptors have been applied. The outcome of our explorations reveals an electron transfer driven transition from metavalent bonding in PbX (X = Te, Se, S) to iono-covalent bonding in beta-PbO. Metavalent bonding is characterized by adjacent atoms being held together by sharing about a single electron and small electron transfer (ET). The transition from metavalent to iono-covalent bonding manifests itself in clear changes in these quantum-mechanical descriptors (ES and ET), as well as in property-based descriptors (i.e. Born effective charge, dielectric function, effective coordination number (ECON) and mode-specific Grueneisen parameter, and in bond breaking descriptors (PME). Metavalent bonding collapses, if significant charge localization occurs at the ion cores (ET) and/or in the interatomic region (ES). Predominantly changing the degree of electron transfer opens possibilities to tailor materials properties such as the chemical bond and electronic polarizability, optical band gap and optical interband transitions characterized by the imaginary part of the dielectric function. Hence, the insights gained from this study highlight the technological relevance of the concept of metavalent bonding and its potential for materials design