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Publications

TB2J: A python package for computing magnetic interaction parameters

Author(s): Xu He, Nicole Helbig, Matthieu J. Verstraete, Eric Bousquet
Published in: Computer Physics Communications, 264, 2021, Page(s) 107938, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2021.107938

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, 7/1, 2020, ISSN 2052-4463
Publisher: Springer Nature
DOI: 10.1038/s41597-020-00637-5

Common workflows for computing material properties using different quantum engines

Author(s): 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
Published in: npj Computational Materials, 7, 136, 2021, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-021-00594-6

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

Author(s): J. Y. Ni, X. Y. Li, D. Amoroso, X. He, J. S. Feng, E. J. Kan, S. Picozzi, and H. J. Xiang
Published in: Physical Review Letters, 127, 2410,, 2021, ISSN 1079-7114
Publisher: APS
DOI: 10.1103/physrevlett.127.247204

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, 7/1, 2020, ISSN 2052-4463
Publisher: Springer Nature
DOI: 10.1038/s41597-020-00638-4

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

Author(s): Protik, Nakib H.; Li, Chunhua; Pruneda, Miguel; Broido, David; Ordejón, Pablo
Published in: npj Computational Materials, Vol 8, Iss 1, Pp 1-9 (2022), 1, 2022, ISSN 2057-3960
Publisher: 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

Author(s): Francesco Tavanti, Behnood Dianat, Alessandra Catellani, Arrigo Calzolari
Published in: ACS Applied Electronic Materials, 2/9, 2020, Page(s) 2961-2969, ISSN 2637-6113
Publisher: ACS Publications
DOI: 10.1021/acsaelm.0c00581

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

Author(s): 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
Published in: Adv. Mater. 2108352 (2022), 2022, ISSN 1521-4095
Publisher: Wiley
DOI: 10.1002/adma.202108352

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

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

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

Author(s): Iurii Timrov, Francesco Aquilante, Luca Binci, Matteo Cococcioni, Nicola Marzari
Published in: Physical Review B, 102/23, 2020, ISSN 2469-9950
Publisher: 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

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, 14/5, 2020, Page(s) 1900672, ISSN 1862-6254
Publisher: 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

Author(s): Arrigo Calzolari, Alessandra Catellani
Published in: IEEE Access, 8, 2020, Page(s) 156308-156313, ISSN 2169-3536
Publisher: Institute of Electrical and Electronics Engineers Inc.
DOI: 10.1109/access.2020.3017726

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

Author(s): 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
Published in: Computational Materials Science, 188, 2021, Page(s) 110165, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

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

Author(s): B. Dianat, F. Tavanti, A. Padovani, L. Larcher, and A. Calzolari
Published in: Computational Materials Science, 209, 2022, Page(s) 111381, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2022.111381