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Common workflows for computing material properties using different quantum engines

Written by Jags on .

Título : Common workflows for computing material properties using different quantum engines
Autores: Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari & Giovanni Pizzi
Citation and DOI:

npj Comput Mater 7, 136 (2021)
DOI: https://doi.org/10.1038/s41524-021-00594-6
PlumX: Common workflows for computing material properties using different quantum engines
The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use them. We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification.

Oxides

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Bio and soft-imprinting lithography on bacterial cellulose films

Written by Jags on .

Título : Bio and soft-imprinting lithography on bacterial cellulose films
Autores: S. Roig-Sanchez, C. Fernández-Sánchez, A. Laromaine, A. Roig
Citation and DOI: Materials Today Chemistry, Volume 21, 2021, 100535, ISSN 2468-5194,
https://doi.org/10.1016/j.mtchem.2021.100535
PlumX: Investigating the Ubiquitous Presence of Nanometric Water Films on Surfaces
Bacterial cellulose (BC) is a biocompatible polysaccharide produced by bacteria currently used in packaging, cosmetics, or health care. A highly attractive feature of BC is the possibility of patterning the BC pellicle during its biosynthesis, a concept coined as bio-lithography.

Biomaterials

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Investigating the Ubiquitous Presence of Nanometric Water Films on Surfaces

Written by Jags on .

Título : Investigating the Ubiquitous Presence of Nanometric Water Films on Surfaces
Autores: Sergio Santos*, Carlo Alberto Amadei, Chia-Yun Lai, Tuza Olukan, Jin-You Lu, Josep Font, Victor Barcons, Albert Verdaguer*, and Matteo Chiesa*
Citation and DOI:
J. Phys. Chem. C 2021, 125, 29, 15759–15772
Publication Date:June 25, 2021
DOI: https://doi.org/10.1021/acs.jpcc.1c03767
PlumX: Investigating the Ubiquitous Presence of Nanometric Water Films on Surfaces
When we speak of nanometric water films on surfaces we are speaking about a truly ubiquitous phenomenon in nature. All surfaces exposed to ambient conditions are covered by a thin film of water that affects or mediates surface chemistry, general physical-chemical processes on surfaces, and even solid–solid interactions.

Molecular

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Soluble alkali-metal carbon nanotube salts for n-type thermoelectric composites with improved stability

Written by Jags on .

Título : Soluble alkali-metal carbon nanotube salts for n-type thermoelectric composites with improved stability
Autores: Bernhard Dörling, Xabier Rodríguez-Martínez, Ivan Álvarez-Corzo, J. Sebastian Reparaz, and Mariano Campoy-Quiles
Citation and DOI: Appl. Phys. Lett. 118, 213901 (2021)
DOI: https://doi.org/10.1063/5.0047338
PlumX: Soluble alkali-metal carbon nanotube salts for n-type thermoelectric composites with improved stability
We present a method to dissolve carbon nanotubes that simultaneously allows to prepare n-doped films. These films are composed of thinner bundles of longer tubes when compared to films prepared using surfactants and sonication.

Energy

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Unusual stoichiometry, band structure and band filling in conducting enantiopure radical cation salts of TM-BEDT-TTF showing helical packing of the donors

Written by Jags on .

Título : Unusual stoichiometry, band structure and band filling in conducting enantiopure radical cation salts of TM-BEDT-TTF showing helical packing of the donors
Autores: Flavia Pop, Cécile Mézière, Magali Allain, Pascale Auban-Senzier, Naoya Tajima, Daichi Hirobe, Hiroshi M. Yamamoto, Enric Canadell * and Narcis Avarvari *
Citation and DOI: J. Mater. Chem. C, 2021,9, 10777-10786
DOI: https://doi.org/10.1039/D1TC01112J
PlumX: Unusual stoichiometry, band structure and band filling in conducting enantiopure radical cation salts of TM-BEDT-TTF showing helical packing of the donors
Electrocrystallization of tetramethyl-bis(ethylenedithio)-tetrathiafulvalene (TM-BEDT-TTF) (1) as pure (S,S,S,S) and (R,R,R,R) enantiomers in the presence of (n-Bu4N)2(Mo6O19) and chloroform or bromoform afforded a series of four isostructural enantiopure radical cation salts [(S/R)-1]9(Mo6O19)5·(CHX3)2 (X = Cl, Br) crystallizing in the trigonal non-centrosymmetric space group R32.

Molecular

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Welcome Shoulong Chen at ICMAB!

Written by Jags on .

Nombre y apellidos: Shoulong Chen
HOLA ! Nice to meet you ! I am from CHINA as an CSC student in CSIC-ICMAB, I really like to join our group. Hope for a better day in the future!

China

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Welcome Rita Grimalt at ICMAB!

Written by Jags on .

Nombre y apellidos: Rita Grimalt
Hello! I'm Rita, a Nanoscience and Nanotechnology student currently doing an internship at the Nanomol group. During my stay here at ICMAB I'll focus on the preparation of liposomes for drug delivery using the DELOS-SUSP method and their physicochemical characterization. A few other things about me: I'm the happiest when completely surrounded by nature, which is why I love hiking. I'm also passionate about foreign languages and try to practice them by traveling as much as I can. Books are also a big part of my everyday life, as is music and particularly singing. That said, hope to see you around!

Spain

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Welcome Diego Esteban at ICMAB!

Written by Jags on .

Nombre y apellidos: Diego Esteban
Hi everyone!
I am Diego Esteban, an environmental biologist currently studying a master’s degree in Interdisciplinary Studies for Social, Economic and Environmental Sustainability in the UAB. I am also starting now a period of a few months working along with the Nano group in the ICMAB thanks to a JAE intro scholarship. I love going out, hiking, enjoying good company... and I hope I will see you all around working hard!

Spain

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Polarization and Resistive Switching in Epitaxial 2 nm Hf0.5Zr0.5O2 Tunnel Junctions

Written by Jags on .

Título : Polarization and Resistive Switching in Epitaxial 2 nm Hf0.5Zr0.5O2 Tunnel Junctions
Autores: Milena Cervo Sulzbach, Huan Tan, Saúl Estandía, Jaume Gàzquez, Florencio Sánchez, Ignasi Fina*, and Josep Fontcuberta*
Citation and DOI:
ACS Appl. Electron. Mater. 2021, 3, 8, 3657–3666
Publication Date:August 12, 2021
DOI: https://doi.org/10.1021/acsaelm.1c00604
PlumX: Polarization and Resistive Switching in Epitaxial 2 nm Hf0.5Zr0.5O2 Tunnel Junctions
In the quest for reliable and power-efficient memristive devices, ferroelectric tunnel junctions are being investigated as potential candidates. Complementary metal oxide semiconductor-compatible ferroelectric hafnium oxides are at the forefront. However, in epitaxial tunnel devices with thicknesses around ≈4–6 nm, the relatively high tunnel energy barrier produces a large resistance that challenges their implementation. Here, we show that ferroelectric and electroresistive switching can be observed in ultrathin 2 nm epitaxial Hf0.5Zr0.5O2 (HZO) tunnel junctions in large area capacitors (≈300 μm2).

Oxides

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From left to right: Anna Roig, Soledad Roig, and Anna Laromaine

Congratulations Dr. Sole Roig, new ICMAB Graduate

Written by Artur on .

Date: 2021-09-28

Doctor Sole Roig from the Nanoparticles & Nanocomposites (NN) group (ICMAB-CSIC), defended her PhD thesis titled "Novel bacterial cellulose materials: structuration, functional nanocomposites and photocurable Hydrogels" on Tuesday, 28 September, 2021 in an online session. Congrats!

PhD Congrats

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Coming soon! SOPHOT: Severo Ochoa Workshop on Phononics and Thermal Transport

Written by Anna on .

Date: 2021-10-18

The new workshop on phononics and thermal transport will take place on 18-19 October 2021 from ICMAB and online. Register before 11 October!

Heat transport is becoming increasingly important within the Research Line in Sustainable Energy Conversion and Storage Systems (RL1 at ICMAB).

Besides the fundamental scientific interest, learning how to modulate the heat flow has important applications in conventional electronics (where heat dissipation at the nanoscale is a major issue) or in the design of efficient thermoelectric materials (where materials with low thermal conductivities must be engineered).

Courses and Workshops, Meetings Organization

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Copper Oxide Nanocubes Wrapping Metals by Microwave Synthesis

Written by Jags on .

Título : Copper Oxide Nanocubes Wrapping Metals by Microwave Synthesis
Autores: Miquel Torras and Anna Roig*
Citation and DOI:
Cryst. Growth Des. 2021, XXXX, XXX, XXX-XXX
Publication Date:August 13, 2021
DOI: https://doi.org/10.1021/acs.cgd.1c00462
PlumX: Copper Oxide Nanocubes Wrapping Metals by Microwave Synthesis
Copper and copper oxide nanoparticles (NPs) are industrially important. In particular, Cu-based nanocatalysts find applicability in electrocatalysis and photocatalysis, profiting from the accessible oxidation states of copper and a band gap in the visible region of the Cu2O phase. However, in this case, the fast recombination of the charge carriers compromises the final photocatalytic efficiency.

Biomaterials

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Welcome Roger Mora de la Serna at ICMAB!

Written by Jags on .

Nombre y apellidos: Roger Mora de la Serna
Hello everyone! My name is Roger Mora and I am currently studying my third year in Nanoscience and Nanotechnology at UAB. I will be doing a stay in the FunNanoSurf group on surface functionalization and fluorescence studies. My favourite hobbies are swimming, reading, playing chess and hanging out with friends. See you around!

Spain

  • Hits: 222

Templated Colloidal Self-Assembly for Lattice Plasmon Engineering

Written by Jags on .

Título : Templated Colloidal Self-Assembly for Lattice Plasmon Engineering
Autores: Leonardo Scarabelli, David Vila-Liarte, Agustín Mihi*, and Luis M. Liz-Marzán*
Citation and DOI:
Acc. Mater. Res. 2021, XXXX, XXX, XXX-XXX
Publication Date:August 12, 2021
DOI: https://doi.org/10.1021/accountsmr.1c00106
PlumX: Templated Colloidal Self-Assembly for Lattice Plasmon Engineering
Conspectus
Over the past 30 years, the engineering of plasmonic resonances at the nanoscale has progressed dramatically, with important contributions in a variety of different fields, including chemistry, physics, biology, engineering, and medicine. However, heavy optical losses related to the use of noble metals for the fabrication of plasmonic structures hindered their application in various settings.

Energy

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Banner for the event. Reads: 6th scientific Meeting of BNC-b PhD Students. 25-26 November 2021, Campus UAB Bellaterra, Barcelona, Twitter: @jphd2021 Instagram: @jphd_2021, Register for free before October 15, 2021 at jphd.icmab.es

Get ready for the 6th PhD Scientific Meeting of the UAB! #JPhD2021

Written by Artur on .

Título Artículo: Get ready for the 6th PhD Scientific Meeting of the UAB! #JPhD2021

Registrations to join this great event are now open! 

The 6th Edition of the Scientific Meeting of PhD Students at UAB campus #JPhD2021 will be celebrated on November 25-26 2021, as a hybrid even held both online and at the Faculty of Science of the UAB. The registration for this even is already open and you have until 15 October 2021 to send your application! Please follow the instructions on the website to submit your application.

Meetings Organization, Breaking News, 2021

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ICMAB joins the 7th edition of the Science by Women programme

Written by Anna on .

A senior African women researcher will develop a research project during a 6-month stay at ICMAB. 

The Fundación Mujeres por África (FMxA)(Women for Africa Foundation) is partnering with the Spanish ‘Severo Ochoa’ and other Centers of Excellence to bring the Science by Women programme to fruition. The project intends to host women researchers from African countries, so they can benefit from these research internships to promote and lead the scientific innovation that contributes to tackling the great challenges faced by African countries through research in health and biomedicine, sustainable agriculture and food security, water, energy and climate change.

Project Calls, Breaking News

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Welcome Ondřej Novák at ICMAB!

Written by Jags on .

Nombre y apellidos: Ondřej Novák
Hello everyone. I am Ondra, a student from the Czech Republic. I just finished my master's, and now I am on ICMAB for 14 days to get familiar with the work of Mr. Gervasi and his team. I am planning to start a cotutelle with UAB and UK in Prague next year. My focus of the study is placed on numerical simulations of Photonic crystals, their band structures, and topological properties. In my free time, I do calisthenics, climbing and I like to study nutrition. I hope I will learn a lot and be a good help to the scientific community.

Czech Republic

  • Hits: 267

Switchable photovoltaic response in hexagonal LuMnO3 single crystals

Written by Jags on .

Título : Switchable photovoltaic response in hexagonal LuMnO3 single crystals
Autores: Yunwei Sheng, Ignasi Fina, Marin Gospodinov, and Josep Fontcuberta
Citation and DOI: Appl. Phys. Lett. 118, 232902 (2021)
DOI: https://doi.org/10.1063/5.0053379
PlumX: Switchable photovoltaic response in hexagonal LuMnO3 single crystals
Hexagonal manganites, such as h-LuMnO3, are ferroelectric with its polar axis along the hexagonal axis and have a narrow electronic bandgap (≈1.5 eV). Using Pt electrodes, h-LuMnO3 single crystals display a strong rectification, characteristic of a Schottky diode, and a large photoresponse. It is found that the short circuit photocurrent density Jsc along the polar axis is modulated (up to 25%) by the direction of the ferroelectric polarization P, leading to a short circuit photocurrent loop that mimics the ferroelectric polarization. However, a non-switchable Jsc persists. Diffusion photocurrent is shown to dominate current-in-plane measurements and contributes to the non-switchable Jsc.

Oxides

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Welcome Jordi Aguilar Larruy at ICMAB!

Written by Jags on .

Nombre y apellidos: Jordi Aguilar Larruy
Hi everyone! My name is Jordi and I have recently graduated on Data Science and Engineering. My goal here is to be part of the project to set up a research installation at ALBA synchroton in order to analyze in-situ growth of epitaxial superconductor tapes. I will be in charge of the automation, monitoring and analysis of the data generated by the instruments in the facility. My interests are music and sports, specially riding my mountain bike! I'm really glad to have this opportunity and I'm willing to get the most out of it :)

Spain

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Welcome Laia Avilés Domínguez at ICMAB!

Written by Jags on .

Nombre y apellidos: Laia Avilés Domínguez
Hi there! My name is Laia Avilés and I am from Barcelona. I have studied Nanoscience and Nanotechnology at UAB and I am currently studying a master's degree in Innovation and Entrepreneurship in Biomedical Engineering at UB. Thanks to a JAE scholarship I will spend a few months working in NANOMOL group. I really enjoy music, especially classical music. I play classical guitar and I sing in a choir. I also love reading, hiking in the mountains, cooking, writing and spending time with my family and pets. I am really excited for this new adventure!

Spain

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Engineering Plasmonic Colloidal Meta-Molecules for Tunable Photonic Supercrystals

Written by Jags on .

Título : Engineering Plasmonic Colloidal Meta-Molecules for Tunable Photonic Supercrystals
Autores: Pau Molet, Nicolás Passarelli, Luis A. Pérez, Leonardo Scarabelli, Agustín Mihi
Citation and DOI: Adv. Optical Mater. 2021, 2100761. 
DOI: https://doi.org/10.1002/adom.202100761
PlumX: Engineering Plasmonic Colloidal Meta-Molecules for Tunable Photonic Supercrystals
Ordered arrays of metal nanoparticles offer new opportunities to engineer light–matter interactions through the hybridization of Rayleigh anomalies and localized surface plasmons. The generated surface lattice resonances exhibit much higher quality factors compared to those observed in isolated metal nanostructures. Template-induced colloidal self-assembly has already shown a great potential for the scalable fabrication of 2D plasmonic meta-molecule arrays, but the experimental challenge of controlling optical losses within the repeating units has so far prevented this approach to compete with more standard fabrication methods in the production of high-quality factor resonances.

Energy

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Welcome Stefano Fedel at ICMAB!

Written by Jags on .

Nombre y apellidos: Stefano Fedel
Hi there! I am Stefano from Trento (Italy). I studied Engineering Physics at Politecnico di Milano and now I am starting my PhD at ICMAB within the 'MAGNEPIC' project under the supervision of Dr Can Onur Avci. This project focuses on spin-torque magnetization control in ferrimagnetic insulators, a topic that has fascinated me since my Master's thesis at ETH Zurich last year. Outside of the lab, I enjoy hiking, playing sports, and listening to music. Because of my Italian heritage, of course I also enjoy cooking and eating. See you around!

Italy

  • Hits: 310

Giant Tuning of Electronic and Thermoelectric Properties by Epitaxial Strain in p-Type Sr-Doped LaCrO3 Transparent Thin Films

Written by Jags on .

Título : Giant Tuning of Electronic and Thermoelectric Properties by Epitaxial Strain in p-Type Sr-Doped LaCrO3 Transparent Thin Films
Autores: Dong Han, Rahma Moalla, Ignasi Fina, Valentina M. Giordano, Marc d’Esperonnat, Claude Botella, Geneviève Grenet, Régis Debord, Stéphane Pailhès, Guillaume Saint-Girons, and Romain Bachelet*
Citation and DOI:
ACS Appl. Electron. Mater. 2021, 3, 8, 3461–3471 Publication Date:July 28, 2021
DOI: https://doi.org/10.1021/acsaelm.1c00425
PlumX: Giant Tuning of Electronic and Thermoelectric Properties by Epitaxial Strain in p-Type Sr-Doped LaCrO3 Transparent Thin Films
The impact of epitaxial strain on the structural, electronic, and thermoelectric properties of p-type transparent Sr-doped LaCrO3 thin films has been investigated. For this purpose, high-quality fully strained La0.75Sr0.25CrO3 (LSCO) epitaxial thin films were grown by molecular beam epitaxy on three different (pseudo)cubic (001)-oriented perovskite oxide substrates: LaAlO3, (LaAlO3)0.3(Sr2AlTaO6)0.7, and DyScO3. The lattice mismatch between the LSCO films and the substrates induces in-plane strain ranging from −2.06% (compressive) to +1.75% (tensile).

Oxides

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Welcome David Ramón Llorente at ICMAB!

Written by Jags on .

Nombre y apellidos: David Ramón Llorente
Hello everyone! I am David Ramón from Barcelona. I have just joined the Superconducting Materials and Large Scale Nanostructures (SUMAN) group at ICMAB as a student who will start college this year. I came to ICMAB to do a month-long stay to research with Teresa Puig research group. In my free time I like to swim and read books. I'm willing to learn a lot from this experience at ICMAB!

Spain

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Magnetocapacitance effect and magnetoelectric coupling in type-II multiferroic HoFeWO 6

Written by Jags on .

Título : Magnetocapacitance effect and magnetoelectric coupling in type-II multiferroic HoFeWO6
Autores: Moein Adnani,*, Melissa Gooch, Liangzi Deng, Stefano Agrestini, Javier Herrero-Martin, Hung-Cheng Wu, Chung-Kai Chang, Taha Salavati-fard, Narayan Poudel, José Luis García-Muñoz, Samira Daneshmandi, Zheng Wu, Lars C. Grabow, Yen-Chung Lai, Hung-Duen Yang, Eric Pellegrin, and Ching-Wu Chu
Citation and DOI:
Phys. Rev. B 103, 094110 – Published 17 March 2021
DOI: https://doi.org/10.1103/PhysRevB.103.094110
PlumX: Magnetocapacitance effect and magnetoelectric coupling in type-II multiferroic HoFeWO6
We have investigated the multiferroicity and magnetoelectric (ME) coupling in HoFeWO6. With a noncentrosymmetric polar structure (space group Pna21) at room temperature, this compound shows an onset of electric polarization with an antiferromagnetic ordering at the Néel temperature (TN) of 17.8 K. The magnetic properties of the polycrystalline samples were studied by DC and AC magnetization and heat capacity measurements.

Oxides

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Banner for the FIP 2021

Open call for Severo Ochoa FUNFUTURE Frontier Interdisciplinary Projects (FIP) 2021 at ICMAB

Written by Artur on .

A new internal competitive call for Frontier Interdisciplinary Projects (FIP) within the Severo Ochoa "Smart Functional Materials for a Better Future" (FUNFUTURE) is now open. The call, open to all ICMAB researchers, either individually or collaborative, has two modalities: “Exploration of novel ideas and methodologies” and “Proof-of-concept”. Deadline is 3 October 2021.

Project Calls, 2021

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Welcome Camilla Lo Conte at ICMAB!

Written by Jags on .

Nombre y apellidos: Camilla Lo Conte
Hi (: My name is Camilla. I am a master's student from Italy, currently working on my thesis about Red light-emitting Carborane-BODIPY dyes at ICMAB-CSIC. In my spare time I like surfing, hanging out with friends and go to Art Galleries. See you at ICMAB

Spain

  • Hits: 423

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