Leibniz Institute for Solid State and Materials Research

A new energy paradigm, consisting of greater reliance on renewable energy sources and increased concern for energy efficiency in the total energy lifecycle, has accelerated research into energy-related technologies. Due to their ubiquity, magnetic materials play an important role in improving the efficiency and performance of devices in electric power generation, conditioning, conversion, transportation, and other energy-use sectors of the economy. This review focuses on the state-of-the-art hard and soft magnets and magnetocaloric materials, with an emphasis on their optimization for energy applications. Specifically, the impact of hard magnets on electric motor and transportation technologies, of soft magnetic materials on electricity generation and conversion technologies, and of magnetocaloric materials for refrigeration technologies, are discussed. The synthesis, characterization, and property evaluation of the materials, with an emphasis on structure-property relationships, are discussed in the context of their respective markets, as well as their potential impact on energy efficiency. Finally, considering future bottlenecks in raw materials, options for the recycling of rare-earth intermetallics for hard magnets will be discussed.

We present a full-potential band-structure scheme based on the linear combination of overlapping nonorthogonal orbitals. The crystal potential and density are represented as a lattice sum of local overlapping nonspherical contributions. The decomposition of the exchange and correlation potential into local parts is done using a technique of partitioning of unity resulting in local shape functions, which add exactly to unity in the whole crystal and which are very easily treated numerically. The method is all-electron, which means that core relaxation is properly taken into account. Nevertheless, the eigenvalue problem is reduced to the dimension of a minimum valence orbital basis only. Calculations on sp and transition metals give results comparable to other full-potential methods. The calculations on the diamond lattice demonstrate the applicability of our approach to open structures. The consequent local description of all real-space functions allows the treatment of substitutional disordered materials.

Transition metal carbides and nitrides (MXenes), a family of two-dimensional (2D) inorganic compounds, are materials composed of a few atomic layers of transition metal carbides, nitrides, or carbonitrides. Ti3C2, the first 2D layered MXene, was isolated in 2011. This material, which is a layered bulk material analogous to graphite, was derived from its 3D phase, Ti3AlC2 MAX. Since then, material scientists have either determined or predicted the stable phases of >200 different MXenes based on combinations of various transition metals such as Ti, Mo, V, Cr, and their alloys with C and N. Extensive experimental and theoretical studies have shown their exciting potential for energy conversion and electrochemical storage. To this end, we comprehensively summarize the current advances in MXene research. We begin by reviewing the structure types and morphologies and their fabrication routes. The review then discusses the mechanical, electrical, optical, and electrochemical properties of MXenes. The focus then turns to their exciting potential in energy storage and conversion. Energy storage applications include electrodes in rechargeable lithium- and sodium-ion batteries, lithium-sulfur batteries, and supercapacitors. In terms of energy conversion, photocatalytic fuel production, such as hydrogen evolution from water splitting, and carbon dioxide reduction are presented. The potential of MXenes for the photocatalytic degradation of organic pollutants in water, such as dye waste, is also addressed, along with their promise as catalysts for ammonium synthesis from nitrogen. Finally, their application potential is summarized.

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

Sensor technology has an important effect on many aspects in our society, and has gained much progress, propelled by the development of nanoscience and nanotechnology. Current research efforts are directed toward developing high-performance gas sensors with low operating temperature at low fabrication costs. A gas sensor working at room temperature is very appealing as it provides very low power consumption and does not require a heater for high-temperature operation, and hence simplifies the fabrication of sensor devices and reduces the operating cost. Nanostructured materials are at the core of the development of any room-temperature sensing platform. The most important advances with regard to fundamental research, sensing mechanisms, and application of nanostructured materials for room-temperature conductometric sensor devices are reviewed here. Particular emphasis is given to the relation between the nanostructure and sensor properties in an attempt to address structure-property correlations. Finally, some future research perspectives and new challenges that the field of room-temperature sensors will have to address are also discussed.

To achieve sustainable production of H2 fuel through water splitting, low-cost electrocatalysts for the hydrogen-evolution reaction (HER) and the oxygen-evolution reaction (OER) are required to replace Pt and IrO2 catalysts. Herein, for the first time, we present the interface engineering of novel MoS2 /Ni3 S2 heterostructures, in which abundant interfaces are formed. For OER, such MoS2 /Ni3 S2 heterostructures show an extremely low overpotential of ca. 218 mV at 10 mA cm(-2) , which is superior to that of the state-of-the-art OER electrocatalysts. Using MoS2 /Ni3 S2 heterostructures as bifunctional electrocatalysts, an alkali electrolyzer delivers a current density of 10 mA cm(-2) at a very low cell voltage of ca. 1.56 V. In combination with DFT calculations, this study demonstrates that the constructed interfaces synergistically favor the chemisorption of hydrogen and oxygen-containing intermediates, thus accelerating the overall electrochemical water splitting.

In the past decade, resonant inelastic x-ray scattering (RIXS) has made remarkable progress as a spectroscopic technique. This is a direct result of the availability of high-brilliance synchrotron x-ray radiation sources and of advanced photon detection instrumentation. The technique's unique capability to probe elementary excitations in complex materials by measuring their energy, momentum, and polarization dependence has brought RIXS to the forefront of experimental photon science. Both the experimental and theoretical RIXS investigations of the past decade are reviewed, focusing on those determining the low-energy charge, spin, orbital, and lattice excitations of solids. The fundamentals of RIXS as an experimental method are presented and then the theoretical state of affairs, its recent developments, and the different (approximate) methods to compute the dynamical RIXS response are reviewed. The last decade's body of experimental RIXS data and its interpretation is surveyed, with an emphasis on RIXS studies of correlated electron systems, especially transition-metal compounds. Finally, the promise that RIXS holds for the near future is discussed, particularly in view of the advent of x-ray laser photon sources.

Abstract A method is given for the numerical calculation of energy surface integrals within the Brillouin zone like density of states, conductivity, susceptibility, dielectric function etc. The Brillouin zone is divided into tetrahedrons in which the integrand is interpolated linearly. In this way the integration can be done analytically avoiding the histogram method. Several similar methods are discussed with regard to the quotient of accuracy and effort.

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTEndohedral FullerenesAlexey A. Popov*†, Shangfeng Yang*‡, and Lothar Dunsch*†View Author Information† Department of Electrochemistry and Conducting Polymers, Leibniz-Institute for Solid State and Materials Research (IFW) Dresden, D-01171 Dresden, Germany‡ Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion & Department of Materials Science and Engineering, University of Science and Technology of China (USTC), Hefei 230026, China*E-mail: [email protected] (L.D.); [email protected] (A.A.P.); [email protected] (S.Y.).Cite this: Chem. Rev. 2013, 113, 8, 5989–6113Publication Date (Web):May 2, 2013Publication History Received24 July 2012Published online2 May 2013Published inissue 14 August 2013https://pubs.acs.org/doi/10.1021/cr300297rhttps://doi.org/10.1021/cr300297rreview-articleACS PublicationsCopyright © 2013 American Chemical SocietyRequest reuse permissionsArticle Views17404Altmetric-Citations1089LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Carbon,Carbon nanomaterials,Metals,Molecular structure,Nanospheres Get e-Alerts

A large electric field at the surface of a ferromagnetic metal is expected to appreciably change its electron density. In particular, the metal's intrinsic magnetic properties, which are commonly regarded as fixed material constants, will be affected. This requires, however, that the surface has a strong influence on the material's properties, as is the case with ultrathin films. We demonstrated that the magnetocrystalline anisotropy of ordered iron-platinum (FePt) and iron-palladium (FePd) intermetallic compounds can be reversibly modified by an applied electric field when immersed in an electrolyte. A voltage change of -0.6 volts on 2-nanometer-thick films altered the coercivity by -4.5 and +1% in FePt and FePd, respectively. The modification of the magnetic parameters was attributed to a change in the number of unpaired d electrons in response to the applied electric field. Our device structure is general and should be applicable for characterization of other thin-film magnetic systems.

We report the direct observation of the three-dimensional (3D) Dirac semimetal phase in cadmium arsenide (Cd(3)As(2)) by means of angle-resolved photoemission spectroscopy. We identify two momentum regions where electronic states that strongly disperse in all directions form narrow conelike structures, and thus prove the existence of the long sought 3D Dirac points. This electronic structure naturally explains why Cd(3)As(2) has one of the highest known bulk electron mobilities. This realization of a 3D Dirac semimetal in Cd(3)As(2) not only opens a direct path to a wide spectrum of applications, but also offers a robust platform for engineering topologically nontrivial phases including Weyl semimetals and quantum spin Hall systems.

The rare-earth monopnictide LaBi exhibits exotic magneto-transport properties, including an extremely large and anisotropic magnetoresistance. Experimental evidence for topological surface states is still missing although band inversions have been postulated to induce a topological phase in LaBi. In this work, we have revealed the existence of surface states of LaBi through the observation of three Dirac cones: two coexist at the corners and one appears at the centre of the Brillouin zone, by employing angle-resolved photoemission spectroscopy in conjunction with ab initio calculations. The odd number of surface Dirac cones is a direct consequence of the odd number of band inversions in the bulk band structure, thereby proving that LaBi is a topological, compensated semimetal, which is equivalent to a time-reversal invariant topological insulator. Our findings provide insight into the topological surface states of LaBi's semi-metallicity and related magneto-transport properties.

Usually, monolithic bulk metallic glasses undergo inhomogeneous plastic deformation and exhibit poor ductility (< 1%) at room temperature. We present a new class of bulk metallic glass, which exhibits high strength of up to 2265 MPa together with extensive "work hardening" and large ductility of 18%. Significant increase in the flow stress was observed during deformation. The "work-hardening" capability and ductility of this class of metallic glass is attributed to a unique structure correlated with atomic-scale inhomogeneity, leading to an inherent capability of extensive shear band formation, interactions, and multiplication of shear bands.

Piezoelectric actuators convert electrical into mechanical energy and are implemented for many large-scale applications such as piezoinjectors and ink jet printers. The performance of these devices is governed by the electric-field-induced strain. Here, the authors describe the development of a class of lead-free (0.94−x)Bi0.5Na0.5TiO3–0.06BaTiO3–xK0.5Na0.5NbO3 ceramics. These can deliver a giant strain (0.45%) under both unipolar and bipolar field loadings, which is even higher than the strain obtained with established ferroelectric Pb(Zr,Ti)O3 ceramics and is comparable to strains obtained in Pb-based antiferroelectrics.

Molecular ferroelectrics are highly desirable for their easy and environmentally friendly processing, light weight, and mechanical flexibility. We found that diisopropylammonium bromide (DIPAB), a molecular crystal processed from aqueous solution, is a ferroelectric with a spontaneous polarization of 23 microcoulombs per square centimeter [close to that of barium titanate (BTO)], high Curie temperature of 426 kelvin (above that of BTO), large dielectric constant, and low dielectric loss. DIPAB exhibits good piezoelectric response and well-defined ferroelectric domains. These attributes make it a molecular alternative to perovskite ferroelectrics and ferroelectric polymers in sensing, actuation, data storage, electro-optics, and molecular or flexible electronics.

A novel strategy for efficient growth of nitrogen-doped graphene (N-graphene) on a large scale from s-triazine molecules is presented. The growth process has been unveiled in situ using time-dependent photoemission. It has been established that a postannealing of N-graphene after gold intercalation causes a conversion of the N environment from pyridinic to graphitic, allowing to obtain more than 80% of all embedded nitrogen in graphitic form, which is essential for the electron doping in graphene. A band gap, a doping level of 300 meV, and a charge-carrier concentration of ∼8×10(12) electrons per cm2, induced by 0.4 atom % of graphitic nitrogen, have been detected by angle-resolved photoemission spectroscopy, which offers great promise for implementation of this system in next generation electronic devices.

Strain-engineered microtubes with an inner catalytic surface serve as self-propelled microjet engines with speeds of up to approximately 2 mm s(-1) (approximately 50 body lengths per second). The motion of the microjets is caused by gas bubbles ejecting from one opening of the tube, and the velocity can be well approximated by the product of the bubble radius and the bubble ejection frequency. Trajectories of various different geometries are well visualized by long microbubble tails. If a magnetic layer is integrated into the wall of the microjet engine, we can control and localize the trajectories by applying external rotating magnetic fields. Fluid (i.e., fuel) pumping through the microtubes is revealed and directly clarifies the working principle of the catalytic microjet engines.

We have developed a generic approach to engineer tubular micro-/nanostructures out of many different materials (see figure) with tunable diameters and lengths by precisely releasing and rolling up functional nanomembranes on polymers. The technology spans across different scientific fields ranging from photonics to biophysics and we demonstrate optical ring resonators, magneto-fluidic sensors, remotely controlled microjets and 2D confined channels for cell growth guiding. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.

In this tutorial review we describe the recent progress on catalytic microtubular engines fabricated by rolled-up nanotech on polymers. We summarize the technical aspects of the technology and the basic principles that cause the catalytic microengines to self-propel in fuel solutions. The control over speed, directionality and interactions of the microengines to perform tasks such as cargo transportation is also discussed. We compare this technology to other fabrication techniques of catalytic micro-/nanomotors and outline challenges and opportunities for such engines in future studies. Since rolled-up nanotech on polymers can easily integrate almost any type of inorganic material, huge potential and advanced performance such as high speed, cargo delivery, motion control, and dynamic assembly are foreseen--ultimately promising a practical way to construct versatile and intelligent catalytic tubular microrobots.

The exactly solvable Kitaev model on the honeycomb lattice has recently received enormous attention linked to the hope of achieving novel spin-liquid states with fractionalized Majoranalike excitations. In this review, we analyze the mechanism proposed by Jackeli and Khaliullin to identify Kitaev materials based on spin-orbital dependent bond interactions and provide a comprehensive overview of its implications in real materials. We set the focus on experimental results and current theoretical understanding of planar honeycomb systems (Na 2 IrO 3 , -Li 2 IrO 3 , and -RuCl 3 ), three-dimensional Kitaev materials (-and -Li 2 IrO 3 ), and other potential candidates, completing the review with the list of open questions awaiting new insights.