in memoriam of Mildred Dresselhaus

This year I have been invited to the ETSF Young Researchers Meeting to deliver a very special presentation: a talk in memoriam of Mildred Dresselhaus. I have accepted the invitation and saw it both as an honor and a duty to carry the legacy of Millie to the next generation of researchers.

Millie was an exceptional scientist. Her work impacted the development of energy materials, lithium-ion batteries, electronic devices,  carbon nanomaterials and 2D layered materials. In addition, she was committed to actively promote the cause of women in science.  I believe this is the most difficult legacy to carry on, as there number of women in leading position is still limited.

I post here my presentation (2017_06_YRM_millie) and I thank once more the organizers of the conference for their great professional work. Incidentally, this has been my last Young Researchers Meeting: the best possible way to mark my transition to “research adulthood”.

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Prof. Mildred Dresselhaus at MIT, Boston

Spotlight_Dresselhaus-Experiment

Mildred Dresselhaus’s Laboratory at Cornell University.

Posted in Carbon nanomaterials, Carbon Nanotube, ETSF, graphene, Mildred (Millie) Dresselhaus, Zeila | Tagged , , , | Leave a comment

First-Principles Design of Novel Materials for Spintronics Applications

Here comes a summary of my work (Z. Zanolli Sci Rep 2016) for a wider public. Highlighted in the spring 2017 issue of the InSiDE magazine (Innovatives Supercomputing in Deutschland). Online and as downloadable .pdf here:

INSIDE_First-Principles Design of Novel Materials for Spintronics Applications_Zanolli

This work was made possible thanks to the funding (Marie-Curie IEF PIEF-Ga-2011-300036 @fz_juelich and DFG grant ZA 780/3-1 @RWTH) and the computational resources from the PRACE-3IP project @PRACE_RI (FP7 RI-312763, resource Lindgren based in Sweden at KTH), and the JARA-HPC projects jara0088, JIAS16, JHPC39.

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Posted in graphene, multiferroics, nanoscience, pop science, publication, Scientific Reports, spintronics, Zeila | Tagged , , , , , , | Leave a comment

Young Academy of Europe: here we go!

Recently, I have been elected member of the Young Academy of Europe (YAE). What is that? It is a European network of scientists which focuses on scientific exchanges and science policy.

The Mission of the YAE includes activities in:

  • Science Policy: The YAE acts as a voice for young researchers by actively reaching out to policy makers in an attempt to influence science policy and contribute to the development of a European science agenda for the coming decades;
  • Evidence-based policy: The YAE endorses evidence-based policy across all European countries, and its members comprising internationally recognized scientists and scholars across all disciplines seek to actively contribute their expertise towards this goal;
  • Networking: Efficient communication of the YAE’s activities is a key component to strengthening the solidarity and networking amongst exceptional young researchers in Europe in order to create a pool of information, pass on experience, give feedback, and provide active support to colleagues across Europe and future generations of leading scientists;
  • Science Communication: The YAE encourages young scientists to communicate their research to the general public in Europe, in particular scientific and scholarly issues which affect society, quality of life and standards of living;
  • Interdisciplinary exchange: The YAE aims at functioning as a European platform fostering interdisciplinary and international scientific exchange, collaboration, and knowledge transfer amongst its members and beyond borders.

More info at: http://yacadeuro.org/about/

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DFT & Electron Holography

Just accepted in Physical Review Letters!

Quantitative agreement between electron-optical phase images of WSe2 and simulations based on electrostatic potentials that include bonding effects

S. Borghardt, F. Winkler, Z. Zanolli, M. J. Verstraete, J. Barthel, A. H. Tavabi, R. E. Dunin-Borkowski, and B. Kardynal

The quantitative analysis of electron-optical phase images recorded using off-axis electron holography often relies on the use of computer simulations of electron propagation through a sample. However, simulations that make use of the independent atom approximation are known to overestimate experimental phase shifts by approximately 10%, as they neglect bonding effects. Here, we compare experimental and simulated phase images for few-layer WSe2. We show that a combination of pseudopotentials and all-electron density functional theory calculations can be used to obtain accurate mean electron phases, as well as improved atomic-resolution spatial distribution of the electron phase. The comparison demonstrates a perfect contrast match between experimental and simulated atomic-resolution phase images for a sample of precisely known thickness. The low computational cost of this approach makes it suitable for the analysis of large electronic systems, including defects, substitutional atoms and material interfaces.

More details soon! Stay tuned!

2017_01_18_prl_sven_just_accepted_title

Posted in ab initio, electron holography, publication, Transition Metal Dichalcogenides, Zeila | Tagged , , | Leave a comment

Metal-Insulator in semiconductor surfaces

Just published! Quasi-One-Dimensional Metal-Insulator Transitions in Compound Semiconductor Surfaces.

Existing examples of Peierls-type 1D systems on surfaces involve depositing metallic overlayers on semiconducting substrates, in particular, at step edges. Here we propose a new class of Peierls system on the (10-10) surface of metal-anion wurtzite semiconductors. When the anions are bonded to hydrogen or lithium atoms, we obtain rows of threefold coordinated metal atoms that act as one-atom-wide metallic structures. First-principles calculations show that the surface is metallic, and below a certain critical temperature the surface will condense to a semiconducting state. The idea of surface scaffolding is introduced in which the rows are constrained to move along simple up-down and/or sideways displacements, mirroring the paradigm envisioned in Peierls’s description. We predict that this type of insulating state should be visible in the partially hydrogenated (10-10) surface of many wurtzite compounds.

2016_prl_zhao

Ball-and-stick model of a GaN surface with H or Li atoms. Our test cases for metal-insulator phase transition. [Zhao et al Phys. Rev. Lett. 117, 116101]

Posted in ab initio, functional materials, III-V materials, publication, science, Zeila | Tagged , , | Leave a comment

Spintronics by Design

My work “Graphene-multiferroic interfaces for spintronics applications” has just been published on Scientific Reports. First principles calculations tell us the best way to combine the properties of two class of materials – graphene and multiferroics – in a new hybrid structure that takes the best of both worlds: high carrier velocity from graphene & magnetism form the BaMnO3 substrate.

gBMO_spin_up-down

Spin density (ρ↑ – ρ↓) induced in the graphene lattice by the BaMnO3 substrate [Z. Zanolli Sci. Rep. 6:31346, DOI: 10.1038/srep31346 ]

Posted in graphene, magnetism, multiferroics, nanoscience, publication, Scientific Reports, spintronics, Zeila | Tagged , , , , , | Leave a comment

May 31st: deadline for the 21st ETSF workshop

Dear Theoretical Spectroscopy Scientist,

the deadline to submit an abstract to the 21ETSF workshop is approaching fast!

We need *you* to make it a successful meeting.  But – most important –
you need this workshop to

– showcase your best work not only to the ETSF community but also to
renowned experts in the field
– kickstart new collaborations with experimentalists
– get to know the MAX IV synchrotron
– sit at the same table with industry leaders
– discuss work opportunities in the industry
– live networking
– experience an amazing social program
– get your next job or project partner

Don’t wait the for the deadline! Submit your contribution now!

Registration & Info:  https://workshop.etsf.eu/
Date: 19 – 23 September, 2016
Place: Lund, Sweden
Deadline: the day before yesterday!

Looking forward to meet all of you in Lund!
The Organizing Committee
Ferdi, Claudio, Martin, Zeila, Nicole, Gabriele, and Michiel

Chirurgia

Lunds Kirurgisk Klinik (1867). Photo: Z. Zanolli

Posted in conference, ETSF, magnetism, multiferroics, oxides, spectroscopy | Tagged , , , , , , , | Leave a comment