Interoperable Material-to-Device simulation box for disruptive electronics

Livrables

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

Publications

TB2J: A python package for computing magnetic interaction parameters

Auteurs: Xu He, Nicole Helbig, Matthieu J. Verstraete, Eric Bousquet
Publié dans: Computer Physics Communications, Numéro 264, 2021, Page(s) 107938, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2021.107938

Materials Cloud, a platform for open computational science

Auteurs: 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
Publié dans: Scientific Data, Numéro 7/1, 2020, ISSN 2052-4463
Éditeur: Springer Nature
DOI: 10.1038/s41597-020-00637-5

Common workflows for computing material properties using different quantum engines

Auteurs: 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
Publié dans: npj Computational Materials, Numéro 7, 136, 2021, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.1038/s41524-021-00594-6

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

Auteurs: J. Y. Ni, X. Y. Li, D. Amoroso, X. He, J. S. Feng, E. J. Kan, S. Picozzi, and H. J. Xiang
Publié dans: Physical Review Letters, Numéro 127, 2410,, 2021, ISSN 1079-7114
Éditeur: APS
DOI: 10.1103/physrevlett.127.247204

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

Auteurs: 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
Publié dans: Scientific Data, Numéro 7/1, 2020, ISSN 2052-4463
Éditeur: Springer Nature
DOI: 10.1038/s41597-020-00638-4

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

Auteurs: Protik, Nakib H.; Li, Chunhua; Pruneda, Miguel; Broido, David; Ordejón, Pablo
Publié dans: npj Computational Materials, Vol 8, Iss 1, Pp 1-9 (2022), Numéro 1, 2022, ISSN 2057-3960
Éditeur: 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

Auteurs: Francesco Tavanti, Behnood Dianat, Alessandra Catellani, Arrigo Calzolari
Publié dans: ACS Applied Electronic Materials, Numéro 2/9, 2020, Page(s) 2961-2969, ISSN 2637-6113
Éditeur: ACS Publications
DOI: 10.1021/acsaelm.0c00581

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

Auteurs: 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
Publié dans: Adv. Mater. 2108352 (2022), 2022, ISSN 1521-4095
Éditeur: Wiley
DOI: 10.1002/adma.202108352

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

Auteurs: Md Nur K Alam, S. Clima, B. J. O'Sullivan, B. Kaczer, G. Pourtois, M. Heyns, J. Van Houdt
Publié dans: Journal of Applied Physics, Numéro 129/8, 2021, Page(s) 084102, ISSN 0021-8979
Éditeur: American Institute of Physics
DOI: 10.1063/5.0033957

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

Auteurs: Iurii Timrov, Francesco Aquilante, Luca Binci, Matteo Cococcioni, Nicola Marzari
Publié dans: Physical Review B, Numéro 102/23, 2020, ISSN 2469-9950
Éditeur: 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

Auteurs: 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
Publié dans: physica status solidi (RRL) – Rapid Research Letters, Numéro 14/5, 2020, Page(s) 1900672, ISSN 1862-6254
Éditeur: 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

Auteurs: Arrigo Calzolari, Alessandra Catellani
Publié dans: IEEE Access, Numéro 8, 2020, Page(s) 156308-156313, ISSN 2169-3536
Éditeur: Institute of Electrical and Electronics Engineers Inc.
DOI: 10.1109/access.2020.3017726

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

Auteurs: 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
Publié dans: Computational Materials Science, Numéro 188, 2021, Page(s) 110165, ISSN 0927-0256
Éditeur: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

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

Auteurs: B. Dianat, F. Tavanti, A. Padovani, L. Larcher, and A. Calzolari
Publié dans: Computational Materials Science, Numéro 209, 2022, Page(s) 111381, ISSN 0927-0256
Éditeur: Elsevier BV
DOI: 10.1016/j.commatsci.2022.111381

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