Thesis icon

Thesis

Development of magnetic bond-order potentials for Mn and Fe-Mn

Abstract:

While group VII 4d Tc and 5d Re have hexagonally close-packed (hcp) ground states, 3d Mn adopts the complex chi-phase which exhibits non-collinear magnetism. Density functional theory (DFT) calculations have shown that without magnetism the chi-phase remains the ground state of Mn implying that magnetism is not the critical factor, as is commonly believed, in driving the anomalous stability of the chi-phase over hcp. Using a tight-binding (TB) model it is found t...

Expand abstract

Actions


Authors


More by this author
Institution:
University of Oxford
Research group:
Materials Modelling Laboratory
Oxford college:
St Anne's College
Department:
Mathematical,Physical & Life Sciences Division - Materials
Role:
Author

Contributors

Role:
Supervisor
Role:
Supervisor
Publication date:
2013
Type of award:
DPhil
Level of award:
Doctoral
URN:
uuid:68a01493-4a20-4d78-ad4a-6c3c2fe072d6
Local pid:
ora:9515

Terms of use


Metrics


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP