Emerging Technology and Materials (ETM) Group: Research
First principles modelling
Introduction
Computational modelling involves study of the behavior of a complex system by computer simulation. Calculations from first principles (or ab initio) means that the calculation starts directly at the level of established laws of physics and does not make assumptions such as empirical model and fitting parameters. Density functional theory (DFT) is a popular quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure (principally the ground state) of atoms and molecules.
Research in the ETM Group
Computational research in the ETM group includes the modelling of defects. Newcastle University is the home of AIMPRO, a modelling technique for calculating the structural, electrical, optical and mechanical properties of molecules. Techniques such as AIMPRO are used to study Defect Engineering, which relates to the use of quantum-chemical methods to analyse dopants and other defects in crystalline materials to predict their optical, electronic and other properties.
Recent Papers
See below for some recent papers in this area published by ETM Group members. Please note you may need a subscription to view some of these articles.
- Highly efficient method for Kohn-Sham density functional calculations of 500-10000 atom systems
M. J. Rayson, P. R. Briddon
Physical Review B, Condensed matter and material physics, 2009, B 80, 205104 - Optically active point defects in high
quality single crystal diamond
J. P. Goss, P. R. Briddon, H. Pinto, and R. Jones
Phys. Status Solidi A, 2010, 207, 2049
ETM Staff
More information on specific research activities in this area can be found as follows:
- First-principles simulation of defects in semiconductors - Dr. Jonathan Goss
- Theoretical modelling of the properties of materials, primarily utilising principles techniques such as density functional theory - Dr. Patrick Briddon
- Modelling of the thermal evolution of electrically active defects in silicon (and their effects in nanoelectronics and photovoltaics) - Prof. Nick Cowern
