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Interoperable Material-to-Device simulation box for disruptive electronics

Deliverables

Atomic defect properties extracted from the electrical measurements on OTS selectors

Atomic defect properties extracted from the electrical measurements on OTS selectors

Atomic defect properties extracted from the electrical measurements on FE-HfO2-device

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

First report on IM2D box evaluation through user feedback based on the FOMs

Innovation management plan

Innovation management plan

First report on project’s governing bodies, KPI, and setting up

First report on project’s governing bodies, KPI, and setting up

Risk assessment and riskmitigation reports

Risk assessment and riskmitigation reports

First business plan

First business plan

Report on high-level requirements, interoperability interfaces for coupling and linking

Report on high-level requirements, interoperability interfaces for coupling and linking

First report on dissemination and communication activity

First report on dissemination and communication activity

Plugins for code interoperability

Plugins for code interoperability

Creation of code repository and versioning system

Creation of code repository and versioning system

GUI design and setup

GUI design and setup

QE and SIESTATM workflows for basic materials parameters (Tasks 2.2.1, 2.2.2)

QE and SIESTATM workflows for basic materials parameters (Tasks 2.2.1, 2.2.2)

Publications

Materials Cloud, a platform for open computational science

Author(s): 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
Published in: Scientific Data, Issue 7/1, 2020, ISSN 2052-4463
DOI: 10.1038/s41597-020-00637-5

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

Author(s): 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
Published in: Scientific Data, Issue 7/1, 2020, ISSN 2052-4463
DOI: 10.1038/s41597-020-00638-4

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

Author(s): 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
Published in: physica status solidi (RRL) – Rapid Research Letters, Issue 14/5, 2020, Page(s) 1900672, ISSN 1862-6254
DOI: 10.1002/pssr.201900672

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

Author(s): Arrigo Calzolari, Alessandra Catellani
Published in: IEEE Access, Issue 8, 2020, Page(s) 156308-156313, ISSN 2169-3536
DOI: 10.1109/access.2020.3017726