• A multi-technique approach to unravel the (dis)order in amorphous materials

F. Tavanti and A. Calzolari

ACS Omega, 7, 27, 23255–23264 (2022) | DOI: 10.1021/acsomega.2c01359 | Open Access

  • BELLO: a script tool for bond element and lattice local-order analysis of disorder systems

B. Dianat, F. Tavanti, A. Padovani, L. Larcher, and A. Calzolari

Compt. Mater. Sci. 209, 111381 (2022) | DOI: 10.1016/j.commatsci.2022.111381 | Open Access

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

N.H. Protik, C. Li, M. Pruneda, D. Broido, and P. Ordejón

npj Computational Materials 8, 28 (2022) | DOI: 10.1038/s41524-022-00710-0 | Open Access

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

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

Adv. Mater. 2108352 (2022) | DOI: 10.1002/adma.202108352 | Open Access

  • Magnetic properties of coordination clusters with {Mn4} and {Co4} antiferromagnetic cores

S. Achilli, C. Besson, X. He, P. Ordejón, C. Meyer, and Z. Zanolli

Phys. Chem. Chem. Phys., 2022,24, 3780-3787 (2022) | DOI: 10.1039/D1CP03904K | Open Access

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

J. Y. Ni, X. Y. Li, D. Amoroso, X. He, J. S. Feng, E. J. Kan, S. Picozzi, and H. J. Xiang

Phys. Rev. Lett. 127, 247204  (2021) | DOI: 10.1103/PhysRevLett.127.247204 | Open Access

  • Common workflows for computing material properties using different quantum engines

J.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

npj Comput Mater 7, 136 (2021) | DOI: 10.1038/s41524-021-00594-6 | Open Access

  • TB2J: A python package for computing magnetic interaction parameters

X. He, N. Helbig, M. J. Verstraete, E. Bousquet

Computer Physics Communications, Vol. 264, 107938 (2021) | DOI: 10.1016/j.cpc.2021.107938 | Open Access

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

A. V. Yakutovich, K. Eimre, O. Schütt, L.. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, and C. A. Pignedoli

Computational Material Science, vol. 188 (2021) | DOI: 10.1016/j.commatsci.2020.110165 | Open Access

  • First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal and cubic crystallography phase of HfO2
    MD Nur K. Alam, S. Clima, BJ O’Sullivan, B. Kaczer, G. Pourtois, M. Heyns, J. Van Houdt            
    Journal of Applied Physics 129, 084102 (2021) | DOI: 10.1063/5.0033957 | Open Access
  • Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifoldsx

I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, and N. Marzari

Phys. Rev. B, Vol. 102, Issue 23 (2020) | DOI: 10.1103/PhysRevB.102.235159 | Open Access

  • Ovonic Threshold‐Switching Gex Sey Chalcogenide Materials: Stoichiometry, Trap Nature, and Material Relaxation from First Principles

S. Clima, D. Garbin, K. Opsomer, N. Avasarala, w. Devulder, I. Shlyakhov, J. Keukelier, G. Donadio, T. Witters, S. Kundu, B. Govoreanu, L. Goux, C. Detavernier, V. Afanasiev, G. Kar, and G. Pourtois.

Physica Statu Solidi RRL Volume 14, Issue5, 1900672 (2020) | DOI: 10.1002/pssr.201900672 | Open Access

  • Materials Cloud, a platform for open computational science

L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. Welzel Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, and N. Marzari.

Scientific Data 7, 299 (2020) | DOI: 10.1038/s41597-020-00637-5 | Open Access

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

S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, and G. Pizzi.

Scientific Data 7, 300 (2020) | DOI: 10.1038/s41597-020-00638-4 | Open Access

  • Hierarchical short- and medium-range order structures in amorphous GexSe1-x for selectors applications

F. Tavanti, B. Dianat, A. Catellani, and A. Calzolari.

ACS Applied Electronic Materials 2, 9, 2961–2969 (2020) | DOI: 10.1021/acsaelm.0c00581 | Open Access

  • Controlling the TiN electrode work function at the atomistic level

A. Calzolari and A. Catellani.

IEEE Access, vol. 8, pp. 156308-156313 (2020) | DOI: 10.1109/ACCESS.2020.3017726 | Open Access


Device-to-materials pathway for electron traps detection in amorphous GeSe-based selectors
A. Slassi, L. S. Medondjio, A. Padovani, F. Tavanti, S. Clima, D. Garbin, B. Kaczer, L. Larcher, P. Ordejón, and A. Calzolari.

Manuscript in preparation (2022)

Formation and diffusion of point defects in crystalline GeSe
L. Bursi, R. Chouhan, A. Catellani, N. Marzari, and A. Calzolari.

Manuscript in preparation (2022)

Theoretical characterization of the Schottky/Ohmic contact between TiN-substate and amorphous materials
A. Slassi, F. Tavanti, S. Clima, D. Garbin, B. Kaczer, and A. Calzolari.

Manuscript in preparation (2022)

Fermi energy determination for advanced smearing techniques
F. J. Dos Santos, and N. Marzari.

Manuscript in preparation (2022)