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Tight-binding based non-collinear spin model and magnetic correlations in iron

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. 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
Related URLs:
URLURL TypeDescription
https://doi.org/10.1023/a:1020070028021DOIArticle
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
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:03 Oct 2019 21:44

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