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Trinity College Dublin

High throughput ab-initio simulation of Heusler compounds

Research Field: 
Physics
Resource Type: 
Storage
Resource Type: 
Compute
Resource Class: 
B
Lead PI: 
Prof. Stefano Sanvito
Abstract: 
Heusler compounds are an interesting class of intermetallics with immense potential for technological applications.In this project we plan to carry out high throughput density functional theory calculations on a large set of (2:1:1) Heusler compounds which will result in the creation of an extensive database cataloguing the ground state properties of these materials. The project further has the potential to lead to the identification of several previously unrealized Heusler compounds with novel properties such as half-metallicity, large magnetic moments, topological insulating states etc. The calculations will be carried out with the help of the aflow platform which represents the state of the art in high-throughput computing for materials science.
Start Date: 
08/2011
Duration: 
12.00months

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