Highlights of 2009

In this paper, we give an overview of the state of the art in calculations of the electronic band structure and absorption spectra of water. After an introduction to the main theoretical and computational schemes used, we present results for the electronic and optical excitations of water. We focus mainly on liquid water, but spectroscopic properties of ice and vapor phase are also described. The applicability and the accuracy of first-principles methods are discussed, and results are critically presented.

Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption systems and biostructures. Density-functional theory (DFT), long since proven successful for dense matter, seems now to have come to a point, where useful extensions to sparse matter are available. In particular, a functional form, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401; Thonhauser et al 2007 Phys. Rev. B 76 125112), has been proposed for the nonlocal correlations between electrons and applied to various relevant molecules and materials, including to those layered systems like graphite, boron nitride and molybdenum sulfide, to dimers of benzene, polycyclic aromatic hydrocarbons (PAHs), doped benzene, cytosine and DNA base pairs, to nonbonding forces in molecules, to adsorbed molecules, like benzene, naphthalene, phenol and adenine on graphite, alumina and metals, to polymer and carbon nanotube (CNT) crystals, and hydrogen storage in graphite and metal–organic frameworks (MOFs), and to the structure of DNA and of DNA with intercalators. Comparison with results from wavefunction calculations for the smaller systems and with experimental data for the extended ones show the vdW-DF path to be promising. This could have great ramifications.

TbMnO₃ films have been grown under compressive strain on (001)-oriented SrTiO₃ crystals. They have an orthorhombic structure and display the (001) orientation. With increasing thickness, the structure evolves from a more symmetric (tetragonal) to a less symmetric (bulk-like orthorhombic) structure, while keeping constant the in-plane compression, thereby leaving the out-of-plane lattice spacing unchanged. The domain microstructure of the films is also revealed, showing an increasing number of orthorhombic domains as the thickness is decreased: we directly observe ferroelastic domains as narrow as 4 nm. The high density of domain walls may explain the induced ferromagnetism observed in the films, while both the decreased anisotropy and the small size of the domains could account for the absence of a ferroelectric spin spiral phase.

Bloch oscillations arise when electrons are in a one-dimensional linear chain of atoms under a constant electric field. In this paper we show numerically that electrons in different types of carbon nanotubes show oscillations with a Bloch frequency proportional to the constant electric field applied along the nanotube axis. We show these oscillations, calculating the quadratic displacement as a function of the electric field. Because of the double periodicity of the nanotubes' geometry (the lattice constant and the lines of atoms) two frequencies appear, one twice the value of the other. These frequencies coincide perfectly with those predicted for a linear chain of atoms, taking into account the periodicity considered in each case.

We have measured the room temperature response of nanoscale semiconductor Hall crosses to local applied magnetic fields under various local electric gate conditions using scanning probe microscopy. Near-surface quantum wells of AlSb/InAs/AlSb, located just 5 nm from the heterostructure surface, allow very high sensitivity to localized electric and magnetic fields applied near the device surfaces. The Hall crosses have critical dimensions of 400 and 100 nm, while the mean free path of the carriers is about 160 nm; hence the devices nominally span the transition from diffusive to quasi-ballistic transport. With certain small gate voltages (V_g) the devices of both sizes are strongly responsive to the local magnetic field at the center of the cross, and the results are well described using finite element modeling. At high V_g, the response to local magnetic fields is greatly distorted by strong electric fields applied near the cross corners. However we observe no change in behavior with the size of the device.

A review of the structure and some properties of condensed phases of water is given. Since the discovery of the polymorphism of crystalline ice (beginning of the twentieth century), 15 ice modifications have been found and their structures have been determined. If we do not take into consideration proton ordering or disordering, nine distinct crystalline ice modifications in which water molecules retain their individuality are known. In the tenth, ice X, there are no H₂O molecules. It contains ions (or atoms) of oxygen and hydrogen. The structure of all these modifications is described and information about their fields of stability and about the transition between them is given. It is emphasized that there are ice modifications which are metastable at any temperature and pressure (ices Ic, IV and XII), and many modifications can exist as metastable phases beyond their fields of stability. The ability of water to exist in metastable states is one of its remarkable properties. Several amorphous ice modifications (all of them are metastable) are known. Brief information about their properties and transitions between them is given. At the end of the 1960s the conception of the water structure as a three-dimensional hydrogen-bonded network was conclusively formed. Discovery of the polymorphism of amorphous ices awakened interest in the heterogeneity of the water network. Structural and dynamical heterogeneity of liquid water is discussed in detail. Computer simulation showed that the diffusion coefficient of water molecules in dense regions of the network is lower than in the loose regions, while an increase of density of the entire network gives rise to an increase of diffusion coefficient. This finding contradicts the conceptions associated with the primitive two-state models and can be explained from pressure dependences of melting temperature and of homogeneous nucleation temperature. A brief discussion of the picture of molecular motions in liquid water based on experiment and on computer simulation is given. This picture is still very incomplete. The most fascinating idea that was put forward during the last 20 years was the second critical point conjecture. It is still not clear whether this conjecture corresponds to reality.

Chiral Swiss rolls, consisting of a metal/dielectric laminate tape helically wound on an insulating mandrel, have been developed to form the basis of a highly chiral metamaterial. We have fabricated these elements using a custom-built machine, and have characterized them. We find that the permeability, permittivity, and chirality are all resonant in the region of 80 MHz. The chirality is so strong that it can be directly measured by observing the magnetic response to an applied electric field, and is larger than either the permeability or the permittivity. We have estimated the refractive indices from these data, and find both strong circular dichroism and a wide frequency range where the refractive index is negative.

We propose that the extraordinarily high superconducting transition temperatures in the cuprates are driven by an exact mapping of the d_x²−y² Cooper-pair wavefunction onto the incommensurate spin fluctuations observed in neutron-scattering experiments. This is manifested in the direct correspondence between the inverse of the incommensurability factor δ seen in inelastic neutron-scattering experiments and the measured superconducting coherence length ξ₀. Strikingly, the relationship between ξ₀ and δ is valid for both La_2−xSr_xCuO₄ and YBa₂Cu₃O_7−x, suggesting a common mechanism for superconductivity across the entire hole-doped cuprate family. Using data from recent quantum-oscillation experiments in the cuprates, we propose that the fluctuations responsible for superconductivity are driven by a Fermi-surface instability. On the basis of these findings, one can specify the optimal characteristics of a solid that will exhibit 'high T_c' superconductivity.

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

Frustrated itinerant ferromagnets, with non-collinear static spin structures, are an exciting class of material as their spin chirality can introduce a Berry phase in the electronic scattering and lead to exotic electronic phenomena such as the anomalous Hall effect (AHE).

This study presents a reexamination of the magnetic properties of Fe₃Sn₂, a metallic ferromagnet, based on the two-dimensional kagome bilayer structure. Previously thought of as a conventional ferromagnet, we show using a combination of SQUID (superconducting quantum interference device) measurements, symmetry analysis and powder neutron diffraction that Fe₃Sn₂ is a frustrated ferromagnet with a temperature-dependent non-collinear spin structure. The complexity of the magnetic interactions is further evidenced by a re-entrant spin glass transition ( K) at temperatures far below the main ferromagnetic transition (T_C = 640 K).

Fe₃Sn₂ therefore provides a rare example of a frustrated itinerant ferromagnet. Further, as well as being of great fundamental interest our studies highlight the potential of Fe₃Sn₂ for practical application in spintronics technology, as the AHE arising from the ferromagnetism in this material is expected to be enhanced by the coupling between the conduction electrons and the non-trivial magnetic structure over an exceptionally wide temperature range.

The spin lattice appropriate for azurite Cu₃(CO₃)₂(OH)₂ was determined by evaluating its spin exchange interactions on the basis of first principles density functional calculations. It is found that azurite is not well described as an isolated diamond chain with no spin frustration, but is better modeled as a two-dimensional spin lattice in which diamond chains with spin frustration interact through the interchain spin exchange in the ab-plane. Our analysis indicates that the magnetic properties of azurite at low temperatures can be approximated on the basis of two independent contributions, i.e., isolated dimer and effective uniform chain contributions. This prediction was verified by analyzing the magnetic susceptibility and specific heat data for azurite.

Intrinsic ferromagnetism in CeO₂ is a source of controversy in the literature and has been linked to the excess electrons left over upon oxygen vacancy formation on Ce sites neighbouring the vacancy. A recent theoretical study (Han et al 2009 Phys. Rev. B 79 100403) concluded that increased vacancy concentration changes the localization behaviour of CeO₂, resulting in some degree of charge localization in the vacancy site itself, which leads to superexchange and polarization effects that enhance the stability of ferromagnetism. In this report, we show conclusively that oxygen vacancy concentrations of up to 12.5% do not cause localization in the vacancy site, and that this is not responsible for any enhanced ferromagnetism. Investigation of oxygen vacancies on the (111), (110) and (100) low index surfaces also show no evidence for ferromagnetic preference.

Many-body correlations in electrolyte systems are important when the electrostatic coupling and/or the volume fraction of ions are not low. Such correlations are ignored in the traditional theories of electrolytes based on the Poisson–Boltzmann approximation. In the general case, the ion density profiles (ion–surface correlation functions) and the ion–ion correlation functions in diffuse electric double layers are strongly interdependent. Both have to be included in the treatment of the system to capture many essential properties. In this work the coupling between the ion–ion and ion–surface correlations and effects of this coupling are illustrated explicitly and graphically (visually). The average forces that act on the ions in the double layer are analysed. This leads to an understanding of mechanisms in action in the inhomogeneous electrolyte near a surface. Charge separation in an electrolyte outside an uncharged surface and charge inversion of highly charged surfaces are thereby used as examples of what insights can be gained by this kind of approach. Some links to mechanisms behind like-charge attraction are also discussed.

A method for parametrizing, from first principles density functional theory calculations, a model of the interactions between the ions in an ionic liquid and a metallic (electrode) surface is described. The interaction model includes the induction of dipoles on the ions of the liquid by their mutual interaction and the interaction with the electrode surface as well as the polarization of the metal by the ionic charges and dipoles ('image' interactions). The method is used to obtain a suitable interaction model for a system consisting of a LiCl liquid electrolyte and a solid aluminium electrode. The model is then used in simulations of this system for various values of the electrical potential applied to the electrode. The evolution of the liquid structure at the electrochemical interface with applied potential is followed and the capacitance of the electrochemical interface is measured. The electrolyte is found to exhibit a potential-driven phase transition which involves the commensurate ordering of the electrolyte ions with the electrode surface; this leads to a maximum in the differential capacitance as a function of applied potential. Away from the phase transition the capacitance was found to be independent of the applied potential.

Density functional theory provides an ideal microscopic theory to address freezing and crystallization problems. We review the application of static density functional theory for the calculation of equilibrium phase diagrams. We also describe the dynamical extension of density functional theory for systems governed by overdamped Brownian dynamics. Applications of density functional theory to crystallization problems, in particular to heterogeneous crystal nucleation and subsequent crystal growth, are summarized. Heterogeneous nucleation at an externally imposed nucleation cluster is discussed in detail, in particular for a simple two-dimensional dipolar system. Finally the relation of dynamical density functional theory and the phase field crystal approach are outlined.

Si-rich silicon oxide (SRO)/Er–Si–O/SRO multilayers were prepared on p-Si substrates using magnetron sputtering. X-ray diffraction measurements indicate that a mixture of silicates Er₂Si₂O₇ and Er₂SiO₅ was formed after the multilayers were annealed at 1000 and 1150 °C. Strong Er³⁺ 1.53 µm photoluminescence (PL) at room temperature has been observed from these multilayers and the full width at half-maximum of the 1.53 µm peak is less than 1.8 nm for the multilayers annealed at 1150 °C. Er³⁺ 1.53 µm electroluminescence has been observed from erbium silicate films for the first time.

We demonstrate a new concept for the propulsions of abiological structures at low Reynolds numbers. The approach is based on the design of flexible, planar polymer structures with a permanent magnetic moment. In the presence of an external, uniform, rotating magnetic field these structures deform into three-dimensional shapes that have helical symmetry and translate linearly through fluids at Re between 10⁻¹ and 10. The mechanism for the motility of these structures involves reversible deformation that breaks their planar symmetry and generates propulsion. These elastic propellers resemble microorganisms that use rotational mechanisms based on flagella and cilia for their motility in fluids at low Re.

Massless Dirac particles cannot be confined by an electrostatic potential. This is a problem for making graphene quantum dots but confinement can be achieved with a magnetic field and here general conditions for confined and deconfined states are derived. There is a class of potentials for which the character of the state can be controlled at will. Then a confinement–deconfinement transition occurs which allows the Klein paradox to be probed experimentally in graphene dots. A dot design suitable for this experiment is presented.

Using an external electric field, one can modulate the band gap of Bernal stacked bilayer graphene by breaking the A– symmetry. We analyze strain effects on the bilayer graphene using the extended Hückel theory and find that reduced interlayer distance results in higher band gap modulation, as expected. Furthermore, above about 2.5 Å interlayer distance, the band gap is direct, follows a convex relation with the electric field and saturates to a value determined by the interlayer distance. However, below about 2.5 Å, the band gap is indirect, the trend becomes concave and a threshold electric field is observed, which also depends on the stacking distance.

Recent studies have shown that a high K dielectric solvent screens the impurities for room temperature transport in graphene and the mobility has been found to increase by orders of magnitude. This gives what is probably the intrinsic, phonon limited mobility at room temperature, and we have confirmed this with simulation. Mobility as high as 44 000 cm² V⁻¹ s⁻¹ was achieved. At very low density, impurity scattering still is the determining factor for mobility, but this is significantly reduced in the recent experiments due to the dielectric screening. At high density, impurity scattering becomes negligible.

We review the transport properties of graphene, considering both the case of bulk graphene and that of nanoribbons of this material at zero magnetic field. We discuss: Klein tunneling, transport by evanescent waves when the chemical potential crosses the Dirac point, the conductance of narrow graphene ribbons, the optical conductivity of pristine graphene, and the effect of disorder on the DC conductivity of graphene.

Experimental and theoretical results on chemical functionalization of graphene are reviewed. Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed. It is shown that, as a rule, 100% coverage of graphene by complex functional groups (in contrast with hydrogen and fluorine) is unreachable. A possible destruction of graphene nanoribbons by fluorine is considered. The functionalization of infinite graphene and graphene nanoribbons by oxygen and by hydrofluoric acid is simulated step by step.

We have studied theoretically, using density functional theory, several material properties when going from one C layer in graphene to two and three graphene layers and on to graphite. The properties we have focused on are the elastic constants, electronic structure (energy bands and density of states), and the dielectric properties. For any of the properties we have investigated the modification due to an increase in the number of graphene layers is within a few per cent. Our results are in agreement with the analysis presented recently by Kopelevich and Esquinazi (unpublished).

Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons in the presence of stress by applying density functional theory within the GGA-PBE (generalized gradient approximation-Perdew–Burke–Ernzerhof) approximation. The uniaxial stress is applied along the periodic direction, allowing a unitary deformation in the range of ± 0.02%. The mechanical properties show a linear response within that range while a nonlinear dependence is found for higher strain. The most relevant results indicate that Young's modulus is considerable higher than those determined for graphene and carbon nanotubes. The geometrical reconstruction of the C–C bonds at the edges hardens the nanostructure. The features of the electronic structure are not sensitive to strain in this linear elastic regime, suggesting the potential for using carbon nanostructures in nano-electronic devices in the near future.

We use local density function theory to study the electronic properties of tetrafluoro-tetracyanoquinodimethane (F4-TCNQ) deposited on a graphene surface. We show that charge transfer of 0.3 holes/molecule between graphene and F4-TCNQ occurs, which makes graphene p-type doped. These results are in agreement with experimental findings on F4-TCNQ.

While the Watson–Crick double-strand is the thermodynamically stable state of DNA in a wide range of temperature and salt conditions, even at physiological conditions local denaturation bubbles may open up spontaneously due to thermal activation. By raising the ambient temperature, titration, or by external forces in single molecule setups bubbles proliferate until full denaturation of the DNA occurs. Based on the Poland–Scheraga model we investigate both the equilibrium transition of DNA denaturation and the dynamics of the denaturation bubbles with respect to recent single DNA chain experiments for situations below, at, and above the denaturation transition. We also propose a new single molecule setup based on DNA constructs with two bubble zones to measure the bubble coalescence and extract the physical parameters relevant to DNA breathing. Finally we consider the interplay between denaturation bubbles and selectively single-stranded DNA binding proteins.

DNA melting and renaturation studies are an extremely valuable tool to study the kinetics and thermodynamics of duplex dissociation and reassociation reactions. These are important not only in a biological or biotechnological context, but also for DNA nanotechnology which aims at the construction of molecular materials by DNA self-assembly. We here study experimentally the formation and melting of a DNA nanotube structure, which is composed of many copies of an oligonucleotide containing several palindromic sequences. This is done using temperature-controlled UV absorption measurements correlated with atomic force microscopy, fluorescence microscopy and transmission electron microscopy techniques. In the melting studies, important factors such as DNA strand concentration, hierarchy of assembly and annealing protocol are investigated. Assembly and melting of the nanotubes are shown to proceed via different pathways. Whereas assembly occurs in several hierarchical steps related to the formation of tiles, lattices and tubes, melting of DNA nanotubes appears to occur in a single step. This is proposed to relate to fundamental differences between closed, three-dimensional tube-like structures and open, two-dimensional lattices. DNA melting studies can lead to a better understanding of the many factors that affect the assembly process which will be essential for the assembly of increasingly complex DNA nanostructures.

Polycrystalline Bi_1−xDy_xFeO₃ (x = 0.0, 0.03, 0.05, 0.07 and 0.1) ceramics have been prepared via a mixed oxide route. The effect of Dy substitution on the dielectric, ferroelectric, and magnetic properties of the BiFeO₃ multiferroic perovskite is studied. Experimental results suggest that in the Bi_1−xDy_xFeO₃ system, increase of the Dy concentration leads to effective suppression of the spiral spin structure of BiFeO₃, resulting in the appearance of net magnetization. An anomaly in the dielectric constant (ε) was observed in the vicinity of the antiferromagnetic transition temperature. All compositions show saturated polarization–field (P–E) curves. As a result, improved multiferroic properties of Bi_0.9Dy_0.1FeO₃ ceramics with remnant polarization and magnetization (2P_r and 2M_r) of 7.98 µC cm⁻² and 0.024 emu g⁻¹, respectively, were established. An enhancement in remnant polarization after poling the samples in the magnetic field was evidence of magnetoelectric coupling at room temperature.

Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamental physics with a technologically appealing potential for applications in the general area of spintronics. Ab initio calculations have significantly contributed to recent progress in this area, by elucidating different mechanisms for multiferroicity and providing essential information on various compounds where these effects are manifestly at play. In particular, here we present examples of density-functional theory investigations for two main classes of materials: (a) multiferroics where ferroelectricity is driven by hybridization or purely structural effects, with BiFeO₃ as the prototype material, and (b) multiferroics where ferroelectricity is driven by correlation effects and is strongly linked to electronic degrees of freedom such as spin-, charge-, or orbital-ordering, with rare-earth manganites as prototypes. As for the first class of multiferroics, first principles calculations are shown to provide an accurate qualitative and quantitative description of the physics in BiFeO₃, ranging from the prediction of large ferroelectric polarization and weak ferromagnetism, over the effect of epitaxial strain, to the identification of possible scenarios for coupling between ferroelectric and magnetic order. For the second class of multiferroics, ab initio calculations have shown that, in those cases where spin-ordering breaks inversion symmetry (e.g. in antiferromagnetic E-type HoMnO₃), the magnetically induced ferroelectric polarization can be as large as a few µC cm⁻². The examples presented point the way to several possible avenues for future research: on the technological side, first principles simulations can contribute to a rational materials design, aimed at identifying spintronic materials that exhibit ferromagnetism and ferroelectricity at or above room temperature. On the fundamental side, ab initio approaches can be used to explore new mechanisms for ferroelectricity by exploiting electronic correlations that are at play in transition metal oxides, and by suggesting ways to maximize the strength of these effects as well as the corresponding ordering temperatures.

The influence of substrate effects on the ferroelectric and magnetic properties in multiferroic thin films is studied based on the Heisenberg and transverse Ising model. Green's function technique allows the calculation of static and dynamic properties in the dependence on temperature, film thickness and different substrates. It is demonstrated that the polarization, the magnetization, the critical temperatures and the spin-wave energies are very sensitive to the exchange interaction constants between the surface and the substrate and could be increased or decreased by using different kinds of substrates. The dependence on the film thickness is also discussed. The results are in qualitative accordance with the experimental data.

Pr modified Bi_0.9−xLa_0.1Pr_xFeO₃ (BLPFO-x, x = 0, 0.1 and 0.2) ceramics were prepared by the conventional method based on the solid state reaction of mixed oxides and a detailed study of electrical and magnetic properties of Pr modified bismuth ferrite (BLPFO) is reported. X-ray analysis shows the formation of a bismuth ferrite rhombohedral phase. Pr doping significantly increases the resistivity and leads to a successful observation of electrical polarization hysteresis loops. All the samples have been found to possess a spontaneous magnetic moment at room temperature which increases further at low temperatures. The strong dependence of remnant polarization and dielectric constant on the strength of magnetic field is a direct evidence of magnetoelectric coupling in BLPFO-2 ceramics.

Numerous authors have referred to room-temperature magnetic switching of large electric polarizations as 'the Holy Grail' of magnetoelectricity. We report this long-sought effect, obtained using a new physical process of coupling between magnetic and ferroelectric nanoregions. Solid state solutions of PFW [Pb(Fe_2/3W_1/3)O₃] and PZT [Pb(Zr_0.53Ti_0.47)O₃] exhibit some bi-relaxor qualities, with both ferroelectric relaxor characteristics and magnetic relaxor phenomena. Near 20% PFW the ferroelectric relaxor state is nearly unstable at room temperature against long-range ferroelectricity. Here we report magnetic switching between the normal ferroelectric state and a magnetically quenched ferroelectric state that resembles relaxors. This gives both a new room-temperature, single-phase, multiferroic magnetoelectric, (PbFe_0.67W_0.33O₃)_0.2(PbZr_0.53Ti_0.47O₃)_0.8 ('0.2PFW/0.8PZT'), with polarization, loss (<1%), and resistivity (typically 10⁸–10⁹ Ω cm) equal to or superior to those of BiFeO₃, and also a new and very large magnetoelectric effect: switching not from +P_r to −P_r with applied H, but from P_r to zero with applied H of less than a tesla. This switching of the polarization occurs not because of a conventional magnetically induced phase transition, but because of dynamic effects: increasing H lengthens the relaxation time by 500 × from<200 ns to>100 µs, and it strongly couples the polarization relaxation and spin relaxations. The diverging polarization relaxation time accurately fits a modified Vogel–Fulcher equation in which the freezing temperature T_f is replaced by a critical freezing field H_f that is 0.92 ± 0.07 T. This field dependence and the critical field H_c are derived analytically from the spherical random bond random field model with no adjustable parameters and an E²H² coupling. This device permits three-state logic (+P_r,0,−P_r) and a condenser with >5000% magnetic field change in its capacitance; for H = 0 the coercive voltage is 1.4 V across 300 nm for +P_r to −P_r switching, and the coercive magnetic field is 0.5 T for +P_r to zero switching.

We report the discovery of superconductivity at high pressure in SrFe₂As₂ and BaFe₂As₂. The superconducting transition temperatures are up to 27 K in SrFe₂As₂ and 29 K in BaFe₂As₂, the highest obtained for materials with pressure-induced superconductivity thus far.

In order to investigate whether magnetism and superconductivity coexist in Co-doped SrFe₂As₂, we have prepared single crystals of SrFe_2−xCo_xAs₂, x = 0 and 0.4, and characterized them via x-ray diffraction, electrical resistivity in zero and applied field up to 9 T as well as at ambient and applied pressure up to 1.6 GPa, and magnetic susceptibility. At x = 0.4, there is both magnetic and resistive evidence for a spin density wave transition at 120 K, while T_c = 19.5 K—indicating coexistent magnetism and superconductivity. A discussion of how these results compare with reported results, both in SrFe_2−xCo_xAs₂ and in other doped 122 compounds, is given.

We report on the synthesis of superconducting single crystals of FeSe and their characterization by x-ray diffraction, magnetization and resistivity. We have performed ac susceptibility measurements under high pressure in a hydrostatic liquid argon medium up to 14 GPa and we find that T_C increases up to 33–36 K in all samples, but with slightly different pressure dependences on different samples. Above 12 GPa no traces of superconductivity are found in any sample. We have also performed a room temperature high pressure x-ray diffraction study up to 12 GPa on a powder sample, and we find that, between 8.5 and 12 GPa, the tetragonal PbO structure undergoes a structural transition to a hexagonal structure. This transition results in a volume decrease of about 16% and is accompanied by the appearance of an intermediate, probably orthorhombic, phase.