Publications
Showing entries 1 - 20 out of 180
2024
Varrassi L, Liu P, Franchini C. Quasiparticle and excitonic properties of monolayer SrTiO3. Physical Review Materials. 2024 Feb;8(2):024001. doi: 10.1103/PhysRevMaterials.8.024001
Wang C, Sombut P, Puntscher L, Jakub Z, Meier M, Pavelec J et al. CO-Induced Dimer Decay Responsible for Gem-Dicarbonyl Formation on a Model Single-Atom Catalyst. Angewandte Chemie - International Edition. 2024 Jan 31;e202317347. Epub 2024 Jan 31. doi: 10.1002/anie.202317347
Fiore Mosca D, Schnait H, Celiberti L, Aichhorn M, Franchini C. The Mott transition in the 5d1 compound Ba2NaOsO6: a DFT+DMFT study with PAW spinor projectors. Computational Materials Science. 2024 Jan 30;233:112764. Epub 2023 Mar 29. doi: 10.1016/j.commatsci.2023.112764
Birschitzky VC, Sokolovic I, Prezzi M, Palotas K, Setvin M, Diebold U et al. Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO2(110) Surface. arXiv. 2024 Jan 22.
2023
Kyvala L, Angeletti A, Franchini C, Dellago C. Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials. Journal of Physical Chemistry C. 2023 Dec 14;127(49):23743-23751. doi: 10.1021/acs.jpcc.3c05713
Celiberti L, Varrassi L, Franchini C. Pb9Cu(PO4)6O is a charge-transfer semiconductor. Physical Review B. 2023 Nov 15;108(20):L201117. Epub 2023 Aug 22. doi: 10.1103/PhysRevB.108.L201117
Puntscher L, Sombut P, Wang C, Ulreich M, Pavelec J, Rafsanjani-Abbasi A et al. A Multitechnique Study of C2H4 Adsorption on Fe3O4(001). Journal of Physical Chemistry C. 2023 Sep 21;127(37):18378-18388. Epub 2023 Sep 11. doi: 10.1021/acs.jpcc.3c03684
Cai X, Wei SH, Deák P, Franchini C, Li SS, Deng HX. Band-gap trend of corundum oxides α - M2O3 (M = Co, Rh, Ir): An ab initio study. Physical Review B. 2023 Aug 15;108(7):075137. doi: 10.1103/PhysRevB.108.075137
Tresca C, Forcella PM, Angeletti A, Ranalli L, Franchini C, Reticcioli M et al. Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity? 2023 Aug 7.
Cong R, Garcia E, Forino PC, Tassetti A, Allodi G, Reyes AP et al. Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba2Na1−xCaxOsO6. Physical Review Materials. 2023 Aug;7(8):084409. doi: 10.1103/PhysRevMaterials.7.084409
Ellinger F, Shafiq M, Ahmad I, Reticcioli M, Franchini C. Small Polaron Formation on the Nb-doped SrTiO3(001) Surface. Physical Review Materials. 2023 Jun 28;7:064602. doi: 10.48550/arXiv.2208.10624, 10.1103/PhysRevMaterials.7.064602
Celiberti L, Fiore Mosca D, Allodi G, Pourovskii LV, Tassetti A, Forino PC et al. Spin-orbital Jahn-Teller bipolarons. 2023 Jun 27.
Ergönenç Yavas Z, Cevher D, Silis HT, Cirpan A, Gülseren O, Franchini C. Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt. Journal of Physical Chemistry C. 2023 Apr 13;127(14):6813–6824. doi: 10.1021/acs.jpcc.2c07962
Kraushofer F, Meier M, Jakub Z, Hütner J, Balajka J, Hulva J et al. Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111). Journal of Physical Chemistry Letters. 2023 Apr 6;14(13):3258-3265. doi: 10.1021/acs.jpclett.3c00281
Ranalli L, Verdi C, Monacelli L, Kresse G, Calandra M, Franchini C. Temperature-Dependent Anharmonic Phonons in Quantum Paraelectric KTaO3 by First Principles and Machine-Learned Force Fields. Advanced Quantum Technologies. 2023 Apr;6(4):2200131. Epub 2023 Feb 22. doi: 10.1002/qute.202200131
Redondo J, Reticcioli M, Gabriel V, Wrana D, Ellinger F, Riva M et al. Real-space investigation of polarons in hematite Fe2O3. 2023 Mar 31.
Ragni S, Hahn T, Zhang Z, Prokof'ev N, Kuklov A, Klimin S et al. Polaron with quadratic electron-phonon interaction. Physical Review B. 2023 Mar 15;107(12):L121109. doi: 10.1103/PhysRevB.107.L121109, 10.48550/arXiv.2212.01475
Verdi C, Ranalli L, Franchini C, Kresse G. Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory. Physical Review Materials. 2023 Mar;7(3):L030801. doi: 10.48550/arXiv.2211.09616, 10.1103/PhysRevMaterials.7.L030801
Corrias M, Papa L, Sokolović I, Birschitzky V, Gorfer A, Setvín M et al. Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images. Machine Learning: Science and Technology. 2023 Feb 8;4(1):015015. doi: 10.1088/2632-2153/acb5e0
Kim B, Khmelevskyi S, Franchini C, Mazin II. Suppressed Fluctuations as the Origin of the Static Magnetic Order in Strained Sr2RuO4. Physical Review Letters. 2023 Jan 13;130(2):026702. doi: 10.1103/PhysRevLett.130.026702