Publications

Comparison between Density Functional Theory and Density Functional Tight Binding approaches for finding the muon stopping site in organic molecular crystals

Published in Under Review at: The Journal of Chemical Physics, 2019

The stopping site of the muon in a muon-spin relaxation experiment (mu+SR) is generally unknown and there few techniques that can be used to determine the muon stopping site. In this work, we compare the accuracy and computational costs of two purely theoretical methods that can be used to predict muon stopping sites in organic crystalline materials using only computer simulations.

Recommended citation: Comparison between Density Functional Theory and Density Functional Tight Binding approaches for finding the muon stopping site in organic molecular crystals, arXiv:1812.02999 [physics.comp-ph] https://aip.scitation.org/doi/10.1063/1.5085197

Computational Prediction of Muon Stopping Sites

Published in The Journal of Chemical Physics, 2018

The stopping site of the muon in a muon-spin relaxation experiment (mu+SR) is generally unknown and there few techniques that can be used to determine the muon stopping site. In this work, we propose a purely theoretical method that can be used to predict muon stopping sites in crystalline materials using only computer simulations.

Recommended citation: Computational Prediction of Muon Stopping Sites, L. Liborio, S. Sturniolo and D. Jochym, The Journal of Chemical Physics, 148, 134114 (2018) https://aip.scitation.org/doi/full/10.1063/1.5024450

Exploring the Temperature Dependent Solid-State ALC Spectrum of the C6H6Mu• Radical with Ab-Initio Simulation Techniques

Published in Japanese Journal of Physics: Conference Series, 2017

In this work, we used a number of different computational techniques to study the temperature dependence of the Avoided Level Crossing spectrum of crystalline benzene.

Recommended citation: Sturniolo S, Liborio L, Pratt F L, Cottrell S P, Jochym D B, Montanari B, Proceedings of the 14th International Conference on Muon Spin Rotation, Relaxation and Resonance (μSR2017). http://journals.jps.jp/doi/10.7566/JPSCP.21.011036

A hybrid density functional study of structural, bonding, and electronic properties of the manganite series: La1−xCaxMnO3 (at x=0, 1/4 and 1)

Published in Physical Review B, 2014

In this work we doped a Manganate with extrinsic defects and analyzed the effects of the doping on the magnetic and electronic properties of the Manganate.

Recommended citation: Korotana, Romi, Mallia, Giuseppe, Gercsi, Zsolt, Liborio, Leandro, Harrison, Nicholas, Physical Review B, 89, 205110, 2014 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.205110

Calculating Charged Defects using CRYSTAL

Published in Journal of Physics: Conference Series, 2010

In this work we presented and discussed a methodology for the calculation of charged defects using the CRYSTAL program. Two example calculations are used to illustrate the methodology: He+ ions in a vacuum and two intrinsic charged defects, Cu vacancies and Ga substitution for Cu, in the chalcopyrite CuGaS2.

Recommended citation: C. Bailey, L. Liborio, G. Mallia, S. Tomic and N. Harrison. Journal of Physics: Conference Series, 242, 012004, 2010. http://iopscience.iop.org/article/10.1088/1742-6596/242/1/012004/pdf

Ab initio Atomistic Thermodynamics of the (001) surface of Strontium Titanate

Published in Queen's University Belfast, 2006

In this thesis I studied the atomic scale models that were proposed to understand the surface reconstructions observed on SrTiO3 (001). I investigated these atomic scale models using first principles calculations. Two newly proposed models for SrTiO3(001) were studied: the so called Sr adatom model and the double layer model. In particular, I have focused on the models proposed to explain the (2×1) and c(4×2) reconstructions on SrTiO3(001), and on the set of surface phase transitions observed by Kubo and Nozoye on SrTiO3(001).

Recommended citation: L. Liborio, PhD Thesis, Queen's University Belfast, 2006

Stability of Sr Adatom Model Structures for SrTiO3(001) Surface Reconstructions

Published in Journal of Physics: Condensed Matter, 2005

In this work we studied the atomic scale structure of the (001) surface of Strontium Titanate. We proposed a model to explain a set of experimentally observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf. Sci. 542 177).

Recommended citation: L. Liborio, C. Sanchez, A. Paxton and M. Finnis. J. Phys.: Condensed Matter. 17, L223- L230, (2005). http://iopscience.iop.org/article/10.1088/0953-8984/17/23/L01/pdf