Browsing Physics by Subject "DFT"
Now showing items 1-4 of 4
-
Machine Learning for Novel Ternary Materials Discovery
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)First principles codes based on DFT are now sufficiently accurate and efficient that they can be used in the design of novel materials with specifically selected properties. Doing so requires checking whether a compound ... -
Surface Studies of Oxidised Metals: Mo, Nb and Cu
(Trinity College Dublin. School of Physics. Discipline of Physics, 2021)The atomic structure and evolution of ultra-thin film oxides is investigated for Mo, Nb and Cu using surface sensitive techniques such as scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), low ... -
Towards a parameter-free theory for electrochemical process at the nano-scale
(Trinity College Dublin. School of Physics. Discipline of Physics, 2019)The mass and charge distribution at electrochemical interfaces plays a key role in driving electrochemical phenomena. However, in spite of its importance, even the structure of the Pt/water interface under bias, the most ...