Interoperable Material-to-Device simulation box for disruptive electronics

Resultado final

Atomic defect properties extracted from the electrical measurements on OTS selectors
Atomic defect properties extracted from the electrical measurements on FE-HfO2-device
First report on IM2D box evaluation through user feedback based on the FOMs
Data management plan assessment and revision
Second report on dissemination and communication activity
Report on INTERSECT developed ontologies and MODA
Final report on governing bodies activity
Innovation management plan
Business plan assessment and revision
First report on project’s governing bodies, KPI, and setting up
Risk assessment and riskmitigation reports
Impact of stable defect configurations on the electrical performances of OTS selectors
Impact of stable defect configurations on performances and scaling of HfO2-based FEdevices

Impact of stable defect configurations on performances and scaling of HfO2based FEdevices

Innovation management assessment and revision
Report on use cases and system requirements
First business plan
Report on high-level requirements, interoperability interfaces for coupling and linking
First report on dissemination and communication activity
Second report on IM2D box evaluation

Plugins for code interoperability
QE and SIESTATM workflows for advanced materials parameters (Tasks 2.1.3-5): Part II

QE and SIESTATM workflows for advanced materials parameters Tasks 2135 Part II

Materials-to-device and device-to-materials syntactic interconnections

Materialstodevice and devicetomaterials syntactic interconnections

Realization of GinestraTM data section on Materials Cloud
Creation of code repository and versioning system
Pipelines to/from external repositories

Pipelines tofrom external repositories

GUI design and setup
GUI deployment
Semantic interoperability of the automated workflows through SymPhoNy
Internal check tests and IM2D documentation
QE and SIESTATM workflows for basic materials parameters (Tasks 2.2.1, 2.2.2)
QE and SIESTATM workflows for advanced materials parameters (Tasks 2.1.3-5): Part I

QE and SIESTATM workflows for advanced materials parameters Tasks 2135 Part I

Project website and graphical identity material

Data management plan

First data management plan

Publicaciones

TB2J: A python package for computing magnetic interaction parameters

Autores: Xu He, Nicole Helbig, Matthieu J. Verstraete, Eric Bousquet
Publicado en: Computer Physics Communications, Edición 264, 2021, Página(s) 107938, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2021.107938

Materials Cloud, a platform for open computational science

Autores: Leopold Talirz, Snehal Kumbhar, Elsa Passaro, Aliaksandr V. Yakutovich, Valeria Granata, Fernando Gargiulo, Marco Borelli, Martin Uhrin, Sebastiaan P. Huber, Spyros Zoupanos, Carl S. Adorf, Casper Welzel Andersen, Ole Schütt, Carlo A. Pignedoli, Daniele Passerone, Joost VandeVondele, Thomas C. Schulthess, Berend Smit, Giovanni Pizzi, Nicola Marzari
Publicado en: Scientific Data, Edición 7/1, 2020, ISSN 2052-4463
Editor: Springer Nature
DOI: 10.1038/s41597-020-00637-5

Common workflows for computing material properties using different quantum engines

Autores: S.P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G.-M. Rignanese, C.J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, and G. Pizzi
Publicado en: npj Computational Materials, Edición 7, 136, 2021, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-021-00594-6

Giant Biquadratic Exchange in 2D Magnets and Its Role in Stabilizing Ferromagnetism of NiCl2 Monolayers

Autores: J. Y. Ni, X. Y. Li, D. Amoroso, X. He, J. S. Feng, E. J. Kan, S. Picozzi, and H. J. Xiang
Publicado en: Physical Review Letters, Edición 127, 2410,, 2021, ISSN 1079-7114
Editor: APS
DOI: 10.1103/physrevlett.127.247204

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Autores: Sebastiaan P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, Giovanni Pizzi
Publicado en: Scientific Data, Edición 7/1, 2020, ISSN 2052-4463
Editor: Springer Nature
DOI: 10.1038/s41597-020-00638-4

The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

Autores: Protik, Nakib H.; Li, Chunhua; Pruneda, Miguel; Broido, David; Ordejón, Pablo
Publicado en: npj Computational Materials, Vol 8, Iss 1, Pp 1-9 (2022), Edición 1, 2022, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-022-00710-0

Hierarchical Short- and Medium-Range Order Structures in Amorphous Ge x Se 1– x for Selectors Applications

Autores: Francesco Tavanti, Behnood Dianat, Alessandra Catellani, Arrigo Calzolari
Publicado en: ACS Applied Electronic Materials, Edición 2/9, 2020, Página(s) 2961-2969, ISSN 2637-6113
Editor: ACS Publications
DOI: 10.1021/acsaelm.0c00581

Unraveling Heat Transport and Dissipation in Suspended MoSe2 from Bulk to Monolayer

Autores: D. Saleta Reig, S. Varghese, R. Farris, A. Block, J. D. Mehew, O. Hellman, P. Woźniak, M. Sledzinska, A. El Sachat, E. Chávez-Ángel, S. O. Valenzuela, N. F. van Hulst, P. Ordejón, Z. Zanolli, C. M. Sotomayor Torres, M. J. Verstraete, and K.-J. Tielrooij
Publicado en: Adv. Mater. 2108352 (2022), 2022, ISSN 1521-4095
Editor: Wiley
DOI: 10.1002/adma.202108352

First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal, and cubic crystallographic phases of HfO 2

Autores: Md Nur K Alam, S. Clima, B. J. O'Sullivan, B. Kaczer, G. Pourtois, M. Heyns, J. Van Houdt
Publicado en: Journal of Applied Physics, Edición 129/8, 2021, Página(s) 084102, ISSN 0021-8979
Editor: American Institute of Physics
DOI: 10.1063/5.0033957

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Autores: Iurii Timrov, Francesco Aquilante, Luca Binci, Matteo Cococcioni, Nicola Marzari
Publicado en: Physical Review B, Edición 102/23, 2020, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.102.235159

Ovonic Threshold‐Switching Ge x Se y Chalcogenide Materials: Stoichiometry, Trap Nature, and Material Relaxation from First Principles

Autores: Sergiu Clima, Daniele Garbin, Karl Opsomer, Naga S. Avasarala, Wouter Devulder, Ilya Shlyakhov, Jonas Keukelier, Gabriele L. Donadio, Thomas Witters, Shreya Kundu, Bogdan Govoreanu, Ludovic Goux, Christophe Detavernier, Valeri Afanas'ev, Gouri S. Kar, Geoffrey Pourtois
Publicado en: physica status solidi (RRL) – Rapid Research Letters, Edición 14/5, 2020, Página(s) 1900672, ISSN 1862-6254
Editor: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/pssr.201900672

Controlling the TiN Electrode Work Function at the Atomistic Level: A First Principles Investigation

Autores: Arrigo Calzolari, Alessandra Catellani
Publicado en: IEEE Access, Edición 8, 2020, Página(s) 156308-156313, ISSN 2169-3536
Editor: Institute of Electrical and Electronics Engineers Inc.
DOI: 10.1109/access.2020.3017726

AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows

Autores: Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt, Leopold Talirz, Carl S. Adorf, Casper W. Andersen, Edward Ditler, Dou Du, Daniele Passerone, Berend Smit, Nicola Marzari, Giovanni Pizzi, Carlo A. Pignedoli
Publicado en: Computational Materials Science, Edición 188, 2021, Página(s) 110165, ISSN 0927-0256
Editor: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

BELLO: A post-processing tool for the local-order analysis of disordered systems

Autores: B. Dianat, F. Tavanti, A. Padovani, L. Larcher, and A. Calzolari
Publicado en: Computational Materials Science, Edición 209, 2022, Página(s) 111381, ISSN 0927-0256
Editor: Elsevier BV
DOI: 10.1016/j.commatsci.2022.111381

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