Connection Between Magnetism and Structure in Fe Double Chains on the Ir(100) Surface

The magnetic ground state of nanosized systems such as Fe double chains, recently shown to form in the early stages of Fe deposition on Ir(100), is generally nontrivial. Using ab initio density functional theory we find that the straight ferromagnetic (FM) state typical of bulk Fe as well as of isolated Fe chains and double chains is disfavored after deposition on Ir(100) for all the experimentally relevant double chain structures considered. So long as spin-orbit coupling (SOC) is neglected, the double chain lowest energy state is generally antiferromagnetic (AFM), a state which appears to prevail over the FM state due to Fe-Ir hybridization. Successive inclusion of SOC adds two further elements, namely a magnetocrystalline anisotropy, and a Dzyaloshinskii-Moriya (DM) spin-spin interaction, the former stabilizing the collinear AFM state, the second favoring a long-period spin modulation. We find that anisotropy is most important when the double chain is adsorbed on the partially deconstructed Ir(100) -- a state which we find to be substantially lower in energy than any reconstructed structure -- so that in this case the Fe double chain should remain collinear AFM. Alternatively, when the same Fe double chain is adsorbed in a metastable state onto the (5x1) fully reconstructed Ir(100) surface, the FM-AFM energy difference is very much reduced and the DM interaction is expected to prevail, probably yielding a helical spin structure.Comment: to appear on PR

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

Absence of Partial Amorphization in GeSbTe Chalcogenide Superlattices

Phase-change materials (PCMs) are widely used for optical data storage due to their fast and reversible transitions between a crystalline and an amorphous phase that exhibit reflectivity contrast. In the last decade, PCMs have been found to be promising candidates for the development of nonvolatile electronic memories, as well. In this context, superlattices of thin layers of GeTe and Sb2Te3 show an unprecedented performance gain in terms of switching speed and power consumption with respect to bulk GeSbTe compounds. Models of crystalline–crystalline transitions, proposed to explain the improved properties, however, are challenged by recent experiments in which GeTe–Sb2Te3 superlattices are observed to reconfigure toward a van der Waals heterostructure of rhombohedral GeSbTe and Sb2Te3. Herein, ab initio molecular dynamics simulations are used to explore an alternative switching mechanism that comprises amorphous–crystalline transitions of ultrathin GeSbTe layers between crystalline Sb2Te3. Despite some positive results obtained by tailoring the quenching protocol, overall the extensive simulations do not yield clear evidence for this mechanism. Therefore, they suggest that the switching process probably involves a transition between two crystalline states

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

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

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

Cadmium influences the 5-fluorouracil cytotoxic effects on breast cancer cells

The aim of the research was to evaluate a heavy metal, cadmium (Cd), which was used to produce alterations in human breast cancer cell line MCF-7. Moreover, we analyzed both immunohistochemical and ultrastructural alterations induced by the antineoplastic drug, 5-fluorouracil (5-FU), after exposure to different concentrations of cd. Also, we compared the effects of these compounds on actin and tubulin cytoskeleton proteins. Under ultramicroscopic observation, control cells looked polymorphous with filopodia. In cells already treated with small concentrations of Cd, after brief times of incubation, we observed an intense metabolic activity with larger, clearer, and elongated mitochondria characterized by thin and numerous dilated cristae. 5-FU-treated cells showed cytotoxicity signs with presence of pore-like alterations in the cell membrane and evident degeneration of cytoplasm and cell nuclei. The addition of 5-FU (1.5 µM) to the cells treated with Cd (5 µM–20 µM) did not induce significant ultrastructural changes in comparison with cells treated only with Cd. In Cd+5FU-treated cells mitochondria with globular aspect and regular cristae indicated the active metabolic state. In cells treated only with Cd we observed alterations in actin distribution, while tubulin branched out throughout the cytoplasm. With the association of Cd+5FU, we observed less morphological alterations in both tubulin and actin cytoskeleton proteins. Although the mechanism remains unknown at present, our findings suggest that Cd prevents the cytotoxic effect of 5-FU on breast cancer cells. These preliminary results could have an important clinical application in patients with breast cancer

Ab initio molecular dynamics and materials design for embedded phase-change memory

The Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature. However widely used, this composition is not suitable for embedded memories—for example, for automotive applications, which require very high working temperatures above 300 °C. Ge–Sb–Te alloys with higher Ge content, most prominently Ge2Sb1Te2 (‘212’), have been studied as suitable alternatives, but their atomic structures and structure–property relationships have remained widely unexplored. Here, we report comprehensive first-principles simulations that give insight into those emerging materials, located on the compositional tie-line between Ge2Sb1Te2 and elemental Ge, allowing for a direct comparison with the established Ge2Sb2Te5 material. Electronic-structure computations and smooth overlap of atomic positions (SOAP) similarity analyses explain the role of excess Ge content in the amorphous phases. Together with energetic analyses, a compositional threshold is identified for the viability of a homogeneous amorphous phase (‘zero bit’), which is required for memory applications. Based on the acquired knowledge at the atomic scale, we provide a materials design strategy for high-performance embedded phase-change memories with balanced speed and stability, as well as potentially good cycling capability