# Latest results (since Jan. 2017)

- Competition between exchange-driven dimerization and magnetism in diamond(111)
- Betul Pamuk and Matteo Calandra arXiv:1903.09226, accepted in PRB
- Charge density wave and spin insulating state in single layer 1T-NbS2
- C Tresca and M Calandra arXiv:1902.00234
- Quantum enhancement of charge density wave in NbS in the 2D limit
- R Bianco, I Errea, L Monacelli, M Calandra, F Mauri, arXiv:1902.00662, To appear on Nano Letters
- Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
- Unai Aseginolaza, et al., Phys. Rev. Lett. 122, 075901 (2019)
- Ab initio study of the LiH phase diagram at extreme pressures and temperatures
- S Biswas, I Errea, M Calandra, F Mauri, S Scandolo, Physical Review B 99, 024108 (2019)
- Phonon-Assisted Magnetic Mott-Insulating State in the Charge Density Wave Phase of Single-Layer 1T−NbSe2
- M. Calandra, Phys. Rev. Lett. 121, 026401 (2018)
- Chiral spin texture in the charge-density-wave phase of the correlated metallic Pb/Si (111) monolayer
- C. Tresca, et al. Phys. Rev. Lett. 120, 196402 (2018)
- Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(II) in water
- F. Stellato, et al., Phys. Chem. Chem. Phys. 20, 24775 (2018)
- Flat electronic bands in long sequences of rhombohedral-stacked graphene
- H. Henck et al., Phys. Rev. B 97, 245421 (2018)
- Electronic band structure of Two-Dimensional WS 2/Graphene van der Waals Heterostructures
- H. Henck et al., Phys. Rev. B 97, 155421 (2018)
- Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
- L. Monacelli, I. Errea, M. Calandra and F. Mauri Phys. Rev. B 98, 024106 (2018)
- Exchange Enhancement of the Electron–Phonon Interaction: The Case of Weakly Doped Two-Dimensional Multivalley Semiconductors
- B. Pamuk, P. Zoccante, J. Baima, F. Mauri, M. Calandra J. Phys. Soc. Japan, 87, 041013 (2018)
- Energy relaxation mechanism of hot-electron ensembles in GaAs: Theoretical and experimental study of its temperature dependence
- J. Sjakste, et al. Phys. Rev. B 97, 064302 (2018)
- Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles
- G. Ribeiro et al. Phys. Rev. B 97, 014306 (2018)
- Field-effect-driven half-metallic multilayer graphene
- J Baima, F Mauri, M Calandra Phys. Rev. B 98, 075418 (2018)
- Density functional perturbation theory for gated 2D heterostructures: theoretical developments and application to flexural phonons in graphene
- Th. Soyer, M. Calandra and F. Mauri, Phys. Rev. B 96, 075448 (2017)
- Anharmonicity and the isotope effect in superconducting lithium at high pressures: A first-principles approach
- M. Borinaga et al. Phys. Rev. B 96, 184505 (2017)
- Advanced capabilities for materials modelling with QUANTUM ESPRESSO
- TP. Giannozzi et al., J. of Phys. Cond. Matt., 29, 46 (2017)
- The Raman fingerprint of Rhombohedral graphite
- A. Torche, F. Mauri, J.C. Charlier and M. Calandra Phys. Rev. Materials 1, 041001(R) (2017)
- High Tc superconductivity in weakly electron-doped HfNCl
- B. Pamuk, F. Mauri, and M. Calandra Phys. Rev. B 96, 024518(2017)
- X-ray Magnetic and Natural Circular Dichroism from first principles: Calculation of K- and L1-edge spectra
- N. Bouldi et al. Phys. Rev. B 96, 085123 (2017)
- Electronic structure and charge density wave instability in TiSe2: the effect of non-local exchange
- M. Hellgren al. Phys. Rev. Lett. 119, 176401 (2017)
- Second order structural phase transitions, free energy curvature, and temperature dependent anharmonic phonons in the self-consistent harmonic approximation: theory and stochastic implementation
- R. Bianco et al. Phys. Rev. B 96, 014111 (2017)
- Effect of doping on lattice instabilities of single-layer 1H-TaS2
- Oliver R. Albertini, Amy Y. Liu, Matteo Calandra Phys. Rev. B 95, 235121 (2017)
- Breakdown of optical phonons splitting in two-dimensional materials
- Th. Sohier et al. Nano Lett., 3758, 17 (2017)
- Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles
- Pamuk B, Baima J, F. Mauri, M. Calandra Phys. Rev. B 95, 075422 (2017)