Mukherjee, Sonali and Cohen, R. E. (2001) Tight-binding based non-collinear spin model and magnetic correlations in iron. Journal of Computer-Aided Materials Design, 8 (2-3). pp. 107-115. ISSN 0928-1045. doi:10.1023/a:1020070028021. https://resolver.caltech.edu/CaltechAUTHORS:20190923-104220495
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Abstract
We have extended a first principles tight-binding total energy model to include magnetic correlations. We have tested the validity of the model against ab-initio calculations for bcc and fcc Fe. We find that our model can quantitatively describe the pressure dependence of magnetic moments and magnetization energy for bcc and fcc Fe. Moreover, in fcc Fe with increasing pressures it is able to capture the transitions from ferromagnetic to non-collinear spin to antiferromagnetic and finally to the non-magnetic state.
| Item Type: | Article | ||||||
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| Additional Information: | © 2001 Kluwer Academic Publishers. Received 15 February 2001; Accepted 30 May 2001. | ||||||
| Group: | Seismological Laboratory | ||||||
| Subject Keywords: | Iron; Non-collinear magnetism; Pressure; Tight-binding | ||||||
| Issue or Number: | 2-3 | ||||||
| Classification Code: | PACS numbers: 71.55 Ak, 64.30 +t | ||||||
| DOI: | 10.1023/a:1020070028021 | ||||||
| Record Number: | CaltechAUTHORS:20190923-104220495 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20190923-104220495 | ||||||
| Official Citation: | Mukherjee, S. & Cohen, R. Journal of Computer-Aided Materials Design (2001) 8: 107. https://doi.org/10.1023/A:1020070028021 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 98796 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Tony Diaz | ||||||
| Deposited On: | 23 Sep 2019 17:48 | ||||||
| Last Modified: | 16 Nov 2021 17:41 |
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