Nicola Marzari (EPFL)
Giovanni Pizzi (EPFL)
Junfeng Qiao (EPFL)
Marco Gibertini (now at University of Modena and Reggio Emilia)
Antimo Marrazzo (now at University of Trieste)
Maximally-localized Wannier functions (MLWFs): development and application of the concept of maximally-localized Wannier functions for extended systems, including the proof of exponential localization for Wannier functions in 3-dimensional insulators and automation efforts using AiiDA workflows for the automatic calculation of MLWFs.
- [1] N. Marzari and D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Phys. Rev. B 56, 12847 (1997)
- [2] I. Souza, N. Marzari and D. Vanderbilt, Maximally localized Wannier functions for entangled energy bands, Phys. Rev. B 65, 035109 (2002)
- [3] N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, D. Vanderbilt, Maximally localized Wannier functions: Theory and applications, Rev. Mod. Phys. 84, 1419 (2012)
- [4] A. A. Mostofi, J. R. Yates, G. Pizzi, Y.S. Lee, I. Souza, D. Vanderbilt, N. Marzari, An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, Comp. Phys. Commun. 185, 2309 (2014).
- [5] G. Pizzi, D. Volja, B. Kozinsky, M. Fornari, N. Marzari, BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis, Comp. Phys. Comm. 185, 422–429 (2014)
- [6] V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi, Automated high-throughput Wannierisation, npj Comput. Mater. 6, 66 (2020)
- [1] M. Wierzbowska, A. Dominiak, G. Pizzi, Effect of C-face 4H-SiC(0001) deposition on thermopower of single and multilayer graphene in AA, AB and ABC stacking, 2D Materials 1, 035002 (2014)
- [2] M. Gibertini, F.M.D. Pellegrino, N. Marzari, and M. Polini, Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides, Phys. Rev. B 90, 245411 (2014)
- [3] Y. Krupskaya, M. Gibertini, N. Marzari, and A. Morpurgo, Band-like electron transport with record-high mobility in the TCNQ family, Adv. Mat. 27, 2453 (2015)
- [4] G. Pizzi, M. Gibertini, E. Dib, N. Marzari, G. Iannaccone, G. Fiori, Performance of arsenene and antimonene double-gate MOSFETs from first principles, Nat. Commun. 7, 12585 (2016)
- [5] Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet and Nicola Marzari, Prediction of a large-gap and switchable Kane-Mele quantum spin Hall insulator, Phys. Rev. Lett. 120, 117701 (2018)