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  Magnetic exchange interactions and critical temperature of the nanolaminate Mn2GaC from first-principles supercell methods

Thore, A., Dahlqvist, M., Alling, B., & Rosén, J. A. (2016). Magnetic exchange interactions and critical temperature of the nanolaminate Mn2GaC from first-principles supercell methods. Physical Review B, 93(5): 054432. doi:10.1103/PhysRevB.93.054432.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B7EC-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B7ED-6
Genre: Journal Article

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Thore, A.1, Author              
Dahlqvist, Martin1, Author              
Alling, Björn2, 3, Author              
Rosén, Johanna A.4, Author              
Affiliations:
1Department of Physics, Chemistry and Biology, Thin Film Physics Division, Linköping University, Linköping, Sweden, persistent22              
2Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
3Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
4Thin Film Physics Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              

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 Abstract: In this work, we employ and critically evaluate a first-principles approach based on supercell calculations for predicting the magnetic critical order-disorder temperature Tc. As a model material we use the recently discovered nanolaminate Mn2GaC. First, we derive the exchange interaction parameters Jij between pairs of Mn atoms on sites i and j of the bilinear Heisenberg Hamiltonian using the novel magnetic direct cluster averaging method (MDCA), and then compare the J′s from the MDCA calculations to the same parameters calculated using the Connolly-Williams method. We show that the two methods yield closely matching results, but observe that the MDCA method is computationally less effective when applied to highly ordered phases such as Mn2GaC. Secondly, Monte Carlo simulations are used to derive the magnetic energy, specific heat, and Tc. For Mn2GaC, we find Tc=660K. The uncertainty in the calculated Tc caused by possible uncertainties in the J′s is discussed and exemplified in our case by an analysis of the impact of the statistical uncertainties of the MDCA-derived J′s, resulting in a Tc distribution with a standard deviation of 133 K. © 2016 American Physical Society.

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Language(s): eng - English
 Dates: 2016-02-29
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.93.054432
BibTex Citekey: Thore2016
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 93 (5) Sequence Number: 054432 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008