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
109 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 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 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
36 2012 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
17 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