Maximally-localized Wannier functions team @ THEOS
Members
Nicola Marzari (EPFL)
Giovanni Pizzi (EPFL)
Junfeng Qiao (EPFL)
Former members
Marco Gibertini (now at University of Modena and Reggio Emilia)
Antimo Marrazzo (now at University of Trieste)
Research:
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.
Selected publications:
Methods
- [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)
Applications
- [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)