Dr Ricardo Grau-Crespo
Dr Ricardo Grau-Crespo is a computational materials scientist with an interest in the following topics:
Current Group Members
Mr Luis Antunes - PhD project: Machine learning in computational materials science
Mr Furqan Luqman - PhD project: Modelling metal-organic frameworks.
Ms Shivani Grover - PhD project: Modelling disordered perovskite materials.
Mr Scott Midgley - PhD project: Computational geochemistry: trace element incorporation in carbonate minerals.
Mr Victor Posligua - PhD project: Porphyrin and carbon nanostructures.
Former Group Members and Visitors
Ms Abiramy Logeswaran (MChem research project 2018-2019).
Mr Uzair Samad (MChem research project 2018-2019).
Mr Habibur Rahman (MChem research project 2018-2019).
Dr Jorge Ontaneda - Modelling oxide surfaces and their interactions (PhD student 2014-2018).
Ms Elena Remesal (Erasmus+ student March-July 2018).
Ms Simmi Trehan (MChem research project 2017-2018).
Ms Dimpy Pandya (MChem research project 2017-2018).
Ms Paulynne Thornstrom (MChem research project 2016-2017).
Dr Alex Aziz - Modelling energy materials (PhD student 2013-2017).
Dr Anjali Singh (visiting PhD student in 2016).
Dr Thomas A. Mellan - Electronic structure and surface behaviour of vanadium dioxide (VO2) and other 3d transition metal oxides (PhD student 2011-2015).
Dr Sharmila Shirodkar (visiting PhD student in 2014).
Prof. Umesh Waghmare - J. Nehru Centre for Advanced Scientific Research (JNCASR), India.
Prof. Tim Fisher - Purdue University, USA.
Prof. Udo Schwingenschlogl - King Abdullah University of Science and Technology (KAUST), Saudi Arabia.
Prof. Perla Wahnon - Universidad Politecnica de Madrid, Spain.
Prof. Francesc Illas - Universitat de Barcelona (UB), Spain.
Prof. Phuti Ngoepe - University of Limpopo, South Africa.
Prof. Javier F. Sanz - Universidad de Sevilla, Spain.
Dr Norge C. Hernandez - Universidad de Sevilla, Spain.
Dr Said Hamad - Universidad Pablo de Olavide, Spain.
Dr Rabdel Ruiz-Salvador - Universidad Pablo de Olavide, Spain.
Prof. Geoff Thornton - University College London, UK.
See Google Scholar.
Click on the images to make them bigger.
SOD (Site Occupancy Disorder) program
SOD is a package of programs and tools for modelling site-disordered solids. It works in connection with codes like GULP and VASP for the simulations of systems with periodic boundary conditions.
SOD first reduces the number of site-occupancy configurations by taking advantage of the crystal symmetry of the lattice. It then creates input files for running GULP, VASP, etc to evaluate the configuration energies. Finally there is a program that takes the results from these calculations and obtain thermodynamic quantities using Boltzmann's statistics.
Two configurations are equivalent if they are related by a symmetry operation:
More information about SOD and the methodology involved can be found in the paper:
and in the papers listed below. The program was written in the Fortran90 language by Ricardo Grau-Crespo (University of Reading) and Said Hamad (Universidad Pablo de Olavide in Seville, Spain).
Licence and download
List of publications using SOD
You can find a complete list here.