25230 1593433517

Clathrate Superhydrides Under High Pressure: A Class of Extraordinarily Hot Conventional Superconductors

A Joint Seminar of the NOMAD Laboratory and of the Ma group
In this talk, I will first give a short introduction to the research activities that have been carried out in my group in recent years and, then, give an overview on the current status of research progress on pressure-stabilized superhydrides that show near room-temperature superconductivity. [more]
25229 1593498811

Addressing the Surface Composition and Structure under Catalytic (T, p) Conditions

A Joint Seminar of the NOMAD Laboratory and of the Ma group
A prerequisite for reaching a microscopic understanding of heterogeneous catalytic is the identification of the catalyst surface composition and structure under catalytic (T, p) conditions. For decades, ab initio atomistic thermodynamic (aiAT) has been very successful in predicting phase diagrams for surfaces at realistic (T, p) conditions. [more]
25255 1593763872

Sailing transient k-space – Is there a perfect spectrometer for time-resolved ARPES

  • PC Online Talk
  • Date: Jul 9, 2020
  • Time: 15:00
  • Speaker: Dr. Laurenz Rettig
  • FHI Department PC
Time- and angle-resolved photoelectron spectroscopy (trARPES) is a very powerful technique to investigate the transient electronic band structure and the fundamental scattering processes in solid state materials, combining the direct momentum- and energy-resolved view on the electronic structure provided by ARPES with the additional dimension of femtosecond time resolution. This also opens up a new horizon compared to conventional ARPES, namely the spectroscopy of formerly unoccupied states above the chemical potential, which can be transiently populated and subsequently studied. Challenges posed by the necessary extreme ultraviolet (XUV) photon energy to cover the whole Brillouin zone (BZ) in electron momenta have been tackled by new laser developments, allowing for operation at high repetition rates and providing the necessary high sensitivity to such unoccupied states throughout the BZ [1,2]. Combining such advanced laser sources with the recently developed time-of-flight based momentum microscopes, which promise a huge improvement in parallel detection efficiency and allow for the simultaneous detection of multiple BZ without the need to rearrange the sample geometry [3] seems like an ideal match.Recently, we upgraded our OPCPA-driven high-repetition rate XUV setup at the FHI, which now combines both a hemispherical analyzer and a time-of-flight momentum microscope (SPECS Metis 1000) in the same experimental chamber. In my talk, I will present the various possibilities enabled by the new instrumentation, like movies of the whole transient Fermi surface, observation of anisotropic scattering dynamics, analysis of dichroism in the momentum distribution and more. In addition, I will quantify the advantages and limitations of both hemispherical analyzer and momentum microscope for certain use cases in the field of trARPES and discuss the advantage of combining both types of instruments within a single experimental apparatus. [1] M. Puppin, et al., Opt. Express 23, 1491 (2015)[2] M. Puppin, et al., Rev. Sci. Instrum. 90, 023104 (2019).[3] G. Schönhense, et al., J. Electron Spectrosc. Relat. Phenom. 200, 94–118 (2015). [more]
25201 1593420133

Ultrafast lattice dynamics of 3d ferromagnets

  • PC Online Talk
  • Date: Jul 2, 2020
  • Time: 15:00
  • Speaker: Daniela Zahn
  • FHI Department PC
The response of ferromagnets to laser excitation is governed by the interplay of electronic, magnetic and lattice degrees of freedom. In the case of 3d ferromagnets, strong coupling between electrons and spins leads to ultrafast demagnetization on femtosecond time scales. The lattice plays an important role in the magnetization dynamics, since it drains energy from the electrons on similar timescales and absorbs angular momentum from the spin system. Here, we study the lattice response of the 3d ferromagnets nickel, iron and cobalt directly using femtosecond electron diffraction (FED). To learn more about the energy flow between electrons, spins and the lattice, we compare the experimental results to spin-resolved DFT calculations combined with energy flow models. We incrementally increase the complexity of these models in 3 steps: While the commonly adopted two-temperature model (TTM) cannot describe our experimental results, we find excellent agreement using a modified TTM that assumesstrong coupling between electrons and spins. In the next step, we discuss how atomistic spin dynamics (ASD) simulations can be employed for a more accurate description of the spin system in out-of-equilibrium conditions. The ASD simulation results for nickel maintain the excellent agreement to the lattice dynamics while yielding a much more consistent description of the dynamics of the system. Our results suggest that the energy cost of ultrafast demagnetization has a strong effect on the lattice dynamics. [more]
25168 1592816197

Terahertz spin dynamics in Mn2Au driven by the Neel spin-orbit torque

Neel spin-orbit torque (NSOT) is a novel tool for spin manipulation in antiferromagnets with special symmetry (CuMnAs, Mn2Au). As shown experimentally, application of current through such materials can lead to switching of the Neel vector. With clear opportunity of high-speed control of antiferromagnetic ordering, there were yet no investigations of NSOT time-dynamics in the terahertz range.This talk will present our recent results in measuring ultrafast spin dynamics in Mn2Au following application of free-space terahertz pulses. The data indicates that the THz-induced NSOT acts on Mn2Au spins and launches an 0.6 THz antiferromagnetic resonance mode. [more]
25110 1591967615

FHI-aims Developers' and Users' Meeting

This workshop focuses on methods that leverage localized, numeric atom-centered orbital (NAO) basis functions, a choice upon which a number of the strongest available electronic structure developments are founded. The proposed workshop brings together key players from the FHI-aims code and related European and international efforts to highlight, discuss, and advance the state of the art of NAO-based modeling of molecules and materials based on the first principles of quantum mechanics. The workshop will cover three days and 24 invited talks, as well as a poster session. Time will be reserved in the afternoons for “Hands-On Discussions”, providing dedicated time for the participants to split up into small groups to focus on topics of specific interest ranging from methodological improvements all the way to code development questions related to specific subgroups of participants and joint programming sessions. [more]
25038 1591950169

Phonon Polaritons in Polar Dielectric Heterostructures

  • PC Online Talk
  • Date: Jun 18, 2020
  • Time: 15:00
  • Speaker: Nikolai Paßler
  • FHI Department PC
The field of nanophotonics aims at understanding and harnessing light-matter interaction in structures of dimensions far below the wavelength, enabling applications such as highly efficient sensing or all-optical integrated circuitry. The fundamental excitation driving nanophotonics is the surface polariton, arising in different types depending on the supporting material. A promising candidate for applications at infrared frequencies is the surface phonon polariton (SPhP) supported by polar crystals. However, a SPhP on a single polar crystal possesses several limitations that hinder the application in nanophotonic technologies.This work implements layered heterostructures built from various materials as a versatile platform for phonon polariton nanophotonics, overcoming the limitations of a conventional SPhP. By studying a variety of different polar crystal heterostructures, novel polariton modes with intriguing characteristics are discovered, such as ultra-thin film modes with immense field enhancements, strongly coupled polaritons at epsilon-near-zero frequencies, and waveguide modes with polariton-like properties. [more]
25035 1591613664
The ability to precisely design Å-scale plasmonic cavities has boosted the sensitivity and spatial resolution of surface- and tip-enhanced Raman scattering (SERS and TERS). In this context, low-temperature scanning probe microscopy (LT-SPM) offers great advantages to perform nanoscale vibrational spectromiscroscopy (TER-SM). Along with nanofabrication techniques of plasmonic tips, LT-SPM now allows to examine light–matter interactions in plasmonic “picocavities” down to the sub-molecular level. However, the underlying mechanisms behind the large enhancement factors present in such cavities remain unclear. We reveal how TERS evolves at vanishing tip–sample distances including the transition from a tunneling to conductive coupled regime. Upon atomic-point contact (APC) formation, a dramatic TERS enhancement is observed. In order to shed light on the mechanisms behind, we examined different model systems: an Ag tip with ultrathin ZnO films and single C molecules on the Au(111), Ag(111), and Cu(111) surfaces at 10 K. A pronounced electromagnetic enhancement of Raman scattering is commonly observed for a few Å gaps. The sudden increase of the TERS intensity upon APC formation is attributedto the chemical interaction between the tip and the sample which provides additional charge transfer enhancement. Furthermore, intense anti-Stokes signals can be observed, allowing us to perform Raman thermometry in electrically-fused plasmonic junctions. The results reveal pronounced non-thermal contributions, which underlines the necessity to better understand atomic-scale light–matter interactions. [more]
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A central prospect of antiferromagnetic spintronics is to exploit magnetic properties that are unavailable with ferromagnets. However, this poses the challenge of accessing such properties for readout and control. To this end, light-induced manipulation of the transient ground state, e.g. by changing the magnetic anisotropy potential, opens promising pathways towards ultrafast deterministic control of antiferromagnetism. In this talk I will show how we use this approach to trigger a coherent rotation of the entire long-range antiferromagnetic spin arrangement about a crystalline axis in GdRh2Si2 and demonstrate deterministic control of this rotation upon ultrafast optical excitation. I will also show that our observations can be explained by a displacive excitation of the Gd spins' local anisotropy potential by the optical excitation, allowing for a full description of this transient magnetic anisotropy potential. See also: [more]
24615 1591967115

VIRTUAL Conference on a FAIR Data Infrastructure for Materials Genomics

A conference organized by the association FAIR-DI e.V. that seeks to establish a data infrastructure enabling extensive data sharing and collaborations in data-driven sciences. Topics of this conference include: FAIR Data Sharing and Infrastructure, Novel Materials Discovery, Metadata and Ontologies, Novel Materials Encyclopedia, Artificial Intelligence for Materials Research. [more]
24829 1589984541

Reference Management Systems

This course explains what reference management systems (also known as bibliographic or citation management software) are, why they are useful for any kind of research, and what to look out for when considering the use of one of the numerous available bibliographic management applications. The two systems, EndNote and Mendeley, are demonstrated as examples. More details on how to join the workshop will be announced by e-mail or contact the library team.
24840 1590399134

Real-time Rotation of Encapsulated Ortho and Para Water in Fullerene-C60

Copious physical, chemical and thermodynamic properties make water a unique material. For instance, it is known that confined water in nano-cages behaves differently from bulk water. Recent studies even indicate on quantum behavior and incipient ferroelectricity of water in nano-cages. To further study the behavior of confined water molecules, we use H2O@C60 system: encapsulated single water molecule in fullerene-C60 and study the distinct rotational dynamics of water’s spin isomers at cryogenic temperatures. We employ single-cycle terahertz (THz) pulses to coherently excite the low-frequency rotational motion of ortho- and para-water. The excitation leads to the slight orientation of water’s permanent dipoles towards the field polarization and consequently to the emission of electromagnetic waves, which we resolve via the field-free electro-optic sampling technique. We discuss our results on the real-time conversion of ortho- to para-water at 4 K and further show the direct impact of temperature on rotational degrees of freedom of entrapped water inside its cage. [more]
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Catalytic surface chemistry is determined, to a large extent, by catalyst surface composition and surface structure. In the case of metallic catalysts, this translates to alloy surface composition and crystallographic surface orientation. [more]
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Quantum-based Born-Oppenheimer molecular dynamics (QMD) simulations, where the interatomic forces are calculated on the fly from a relaxed quantum-mechanical description of the electronic structure in each time step, is often considered the gold standard for molecular dynamics simulations. [more]
24781 1589214125
Coupling phase-stable single-cycle terahertz (THz) pulses to scanning tunneling microscope (STM) junctions enables spatio-temporal imaging with femtosecond temporal and Ångstrom spatial resolution. The time resolution achieved in such THz-gated STM is ultimately limited by the sub-cycle temporal variation of the tip-enhanced THz field acting as an ultrafast voltage pulse, and hence by the ability to feed high-frequency, broadband THz pulses into the junction. In this talk, I will present our results on the coupling of ultrabroadband (1-30 THz) single-cycle THz pulses from a spintronic THz emitter (STE) into a metallic STM junction. We demonstrate broadband phase resolved detection of the tip-enhanced THz waveform via THz-field-induced modulation of ultrafast photocurrents across the junction. Comparison to the unperturbed far-field THz waveform reveals the antenna response of the STM tip. Despite tip-induced low-pass filtering, frequencies up to 15 THz can be detected in the enhanced near-field, resulting in THz transients with a half-cycle period of 115 fs. Moreover, versatile phase and polarity control of the THz waveform can be achieved via the STE excitation conditions and magnetization, and few Volts THz bias at 1 MHz repetition rate can be reached in the current setup. Finally, we find a nearly constant THz voltage and waveform over a wide range of tip-sample distances, which by comparison to numerical simulations confirms the quasi-static nature of the THz pulses. Our results demonstrate the suitability of spintronic THz emitters for ultrafast THz-STM and provide insight into the femtosecond response of defined nanoscale junctions. [more]
24768 1588762778

Ultrafast Light-Induced Lifshitz Transition

Fermi surface is at the heart of our understanding of the properties of metals and strongly correlated many-body systems. An abrupt change in the Fermi surface topology, also called Lifshitz transition, can leads to the emergence of fascinating phenomena like colossal magnetoresistance and superconductivity. While Lifshitz transitions have been demonstrated for a broad range of materials using equilibrium tuning of macroscopic parameters like strain, doping, pressure, and temperature, a nonequilibrium route toward ultrafast and transient switching of the Fermi surface topology has not been demonstratedyet. Using time-resolved multidimensional photoemission spectroscopy combined with TDDFT+U simulations, we demonstrate a scheme based on ultrafast laser-driven band renormalization that drives a Lifshitz transition in the topological type-II Weyl semimetal Td-MoTe2, due to transient modification of effective electron-electron interactions. [more]
24713 1587544901

Layered materials beyond graphene – new possibilities and applications

Beyond graphene, which is intensively studied over more than one decade, the other related materials remain almost unexplored. The research activities in the field of other layered materials like phosphorene, arsenene, silicene and germanene are rapidly growing in the last few years. Compare to graphene, all these materials are non-zero band-gap semiconductors. This property opens new application possibilities in electronic and optoelectronic devices. The properties of 2D materials can be further controlled by their functionalization. The chemistry of materials beyond graphene is none explored and shows high application potential in many fields. Compare to the graphene and pnictogen group, the chemical exfoliation method mast be applied for synthesis of silicene / germanene derivatives using Zintl phase compounds like CaGe2 and CaSi2. Various methods well know from organic chemistry can be applied for synthesis of tetrel derivatives reaching almost complete derivatization of 2D material skeleton. [more]
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Angle-resolved photoemission spectroscopy (ARPES) is one of the most powerful tools to study the electronic properties of solids. Besides providing a wealth of information on the momentum-dependent band structure, the impressive progress in high-resolution and multi-dimensional ARPES allows insights into the nature of the quantum states in the solid itself. [more]
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Angle-resolved photoemission spectroscopy (ARPES) is often considered the best way to experimentally determine the ground-state electronic structure of materials. However, although applying ARPES to short-lived excited states via the pump/probe method (tr-ARPES) demands orders of magnitude more data than ground-state ARPES studies, measurements have been forced to work with orders of magnitude lower data rates due to the limits imposed by the repetition rate of available short-pulse extreme-ultraviolet (XUV) light sources and the collection efficiency of photoelectron analyzers. [more]
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Ultrafast Science and Technologies at ALLS

The Advanced Laser Light Source (ALLS) is located at INRS-ÉMT near Montreal. It is the national laser facility of Canada offering access to a variety of laser systems and secondary sources. [more]
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Quantum sensor networks as exotic field telescopes for multi-messenger astronomy

Multi-messenger astronomy, the coordinated observation of different classes of signals originating from the same astrophysical event, provides a wealth of information about astrophysical processes with far-reaching implications. [more]
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Establishing a New Canadian IR-FEL Program of Research

The Canadian research community is planning to create a new national program for IR-FEL-based research. [more]
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Single-molecule chemistry [1] has progressed together with the development of scanning probe microscopy and its related methods. Scanning tunneling microscopy (STM) has been widelyused for the observation and control of configurational changes and reactions for individual molecules on surfaces. [more]
24621 1587627657

About the birth, life and death of electrocatalysts for CO2 reduction

Correlating activity, selectivity and stability with the structure and composition of catalysts is crucial to advancing the knowledge in chemical transformations which are essential to move towards a more sustainable economy. [more]
23710 1581600178

Coffee Talk No. 10: Building automation at the FHI

PP&B provides the software and infrastructure for building automation at the FHI. Operation and maintenance is carried out by the building services department (HT). Examples are given of how a well networked building automation can contribute to sustainability (energy) and quality improvement in scientific experiments.
23822 1586187204

Nanomaterials with their specific properties for applications in biomedicine and electronics

The content of my lecture are the results of my research carried out in recent years and educational activities on the preservation of molecular matter condensed in nano-systems and their practical applications using their specific properties in biomedicine and electronics. [more]
19980 1580892414

Gerhard Ertl Lecture 2019: Opportunities for understanding crystal growth through in situ electron microscopy

Prof. Dr. Frances M. Ross will be awarded the Gerhard Ertl Lecture in 2019. The lecture will be followed by a reception in the Planck-Lobby of the building.
19904 1580997790

Crossroads in Physical Chemistry Experiment Meets Theory

Symposium in honor of Prof. Hajo Freund and Prof. Joachim Sauer
18172 1572343439

Fritz Session: The Future of Our Climate

Climate change is the existential threat of our generation, demanding urgent and radical action. Publicly discussing what needs to be done is vital to implement lasting change. In this first Fritz Session, we therefore invite you to a talk by Prof. Johan Rockström, the new director of the Potsdam Institute for Climate Impact Research, discussing his agenda for managing the future of our climate. [more]
18173 1572957837
Please join us at the Symposium for Bretislav Friedrich to celebrate Bretislav’s 65th birthday – with science, music, and some good fare. [more]
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Gerhard Ertl Lecture 2018: Fluctuations, entropy, and rare events in chemistry

Prof. Dr. Michele Parrinello will be awarded the Gerhard Ertl Lecture in 2018.
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