Imperial College London
Portrait Picture

ProfessorAndrewHorsfield

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
//

Contact

 

+44 (0)20 7594 6753a.horsfield

 
 
//

Location

 

Bessemer B331Royal School of MinesSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Smutna:2020:10.1103/physrevmaterials.4.043801,
author = {Smutna, J and Fogarty, RM and Wenman, MR and Horsfield, AP},
doi = {10.1103/physrevmaterials.4.043801},
journal = {Physical Review Materials},
pages = {043801--1--043801--18},
title = {Systematic development of ab initio tight-binding models for hexagonal metals},
url = {http://dx.doi.org/10.1103/physrevmaterials.4.043801},
volume = {4},
year = {2020}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - A systematic method for building an extensible tight-binding model from ab initio calculations has been developed and tested on two hexagonal metals: Zr and Mg. The errors introduced at each level of approximation are discussed and quantified. For bulk materials, using a limited basis set of spd orbitals is shown to be sufficient to reproduce with high accuracy bulk energy versus volume curves for fcc, bcc, and hcp lattice structures, as well as the electronic density of states. However, the two-center approximation introduces errors of several tenths of eV in the pair potential, crystal-field terms, and hopping integrals. Environmentally dependent corrections to the former two have been implemented, significantly improving the accuracy. Two-center hopping integrals were corrected by taking many-center hopping integrals for a set of structures of interest, rotating them into the bond reference frame, and then fitting a smooth function through these values. Finally, a pair potential was fitted to correct remaining errors. However, this procedure is not sufficient to ensure transferability of the model, especially when point defects are introduced. In particular, it is shown to be problematic when interstitial elements are added to the model, as demonstrated in the case of octahedral self-interstitial atoms.
AU  - Smutna,J
AU  - Fogarty,RM
AU  - Wenman,MR
AU  - Horsfield,AP
DO  - 10.1103/physrevmaterials.4.043801
EP  - 1
PY  - 2020///
SN  - 2475-9953
SP  - 043801
TI  - Systematic development of ab initio tight-binding models for hexagonal metals
T2  - Physical Review Materials
UR  - http://dx.doi.org/10.1103/physrevmaterials.4.043801
UR  - https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.043801
UR  - http://hdl.handle.net/10044/1/77980
VL  - 4
ER  -
Download