Thermodynamics of oxygen defective Magnéli phases in rutile: A first-principles study L Liborio, N Harrison
Physical Review B 77 (10), 104104, 2008
132 2008 Electronic structure of the Ti 4 O 7 Magnéli phase L Liborio, G Mallia, N Harrison
Physical Review B 79 (24), 245133, 2009
110 2009 Defect physics of CuGaS 2 CL Bailey, L Liborio, G Mallia, S Tomić, NM Harrison
Physical Review B 81 (20), 205214, 2010
85 2010 Thermodynamic stability of LaMnO 3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst EA Ahmad, L Liborio, D Kramer, G Mallia, AR Kucernak, NM Harrison
Physical Review B 84 (8), 085137, 2011
49 2011 Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2 LM Liborio, CL Bailey, G Mallia, S Tomić, NM Harrison
Journal of Applied Physics 109 (2), 2011
41 2011 Water adsorption on rutile TiO 2 (110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study M Patel, G Mallia, L Liborio, NM Harrison
Physical Review B 86 (4), 045302, 2012
37 2012 Stability of Sr adatom model structures for SrTiO3 (001) surface reconstructions LM Liborio, CG Sánchez, AT Paxton, MW Finnis
Journal of Physics: Condensed Matter 17 (23), L223, 2005
37 2005 Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS) L Liborio, S Sturniolo, D Jochym
The Journal of Chemical Physics 148 (13), 2018
20 2018 Hybrid exchange density functional study of vicinal anatase Ti O 2 surfaces FF Sanches, G Mallia, L Liborio, U Diebold, NM Harrison
Physical Review B 89 (24), 245309, 2014
19 2014 Hidden magnetism uncovered in a charge ordered bilayer kagome material ScV6 Sn6 Z Guguchia, DJ Gawryluk, S Shin, Z Hao, C Mielke III, D Das, I Plokhikh, ...
Nature communications 14 (1), 7796, 2023
18 2023 Low-temperature magnetic crossover in the topological kagome magnet TbMn6 Sn6 C Mielke III, WL Ma, V Pomjakushin, O Zaharko, S Sturniolo, X Liu, ...
Communications Physics 5 (1), 107, 2022
17 2022 Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La 1− x Ca x MnO 3 (x= 0, 1 4, 1) R Korotana, G Mallia, Z Gercsi, L Liborio, NM Harrison
Physical Review B 89 (20), 205110, 2014
14 2014 Calculating charged defects using CRYSTAL CL Bailey, L Liborio, G Mallia, S Tomić, NM Harrison
Journal of Physics: Conference Series 242 (1), 012004, 2010
14 2010 Computational prediction of muon stopping sites: A novel take on the unperturbed electrostatic potential method S Sturniolo, L Liborio
The Journal of Chemical Physics 153 (4), 2020
9 2020 Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals S Sturniolo, L Liborio, S Jackson
The Journal of Chemical Physics 150 (15), 2019
9 2019 Atomic structure of the (001) surface of CuGaSe2 L Liborio, SC Chew, N Harrison
Surface science 606 (3-4), 496-504, 2012
7 2012 Intriguing magnetism of the topological kagome magnet TbMn_6Sn_6 C Mielke III, W Ma, V Pomjakushin, O Zaharko, S Sturniolo, X Liu, ...
arXiv preprint arXiv:2101.05763, 2021
6 2021 Magnetic structure and crystal field states of : and neutron scattering investigations VK Anand, DT Adroja, C Ritter, D Das, HS Nair, A Bhattacharyya, ...
Physical Review B 107 (10), 104412, 2023
4 2023 A muon spectroscopic and computational study of the microscopic electronic structure in thermoelectric hybrid silicon nanostructures C Yue, L Liborio, T Bian, S Sturniolo, J Wright, SP Cottrell, R Khasanov, ...
The Journal of Physical Chemistry C 124 (18), 9656-9664, 2020
4 2020 Ab initio atomistic thermodynamics of the (009) surface of strontium titanate LM Liborio
Queen's University of Belfast, 2006
2 2006