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      Identification of ground-state spin ordering in antiferromagnetic transition metal oxides using the Ising model and a genetic algorithm

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          Abstract

          We identify ground-state collinear spin ordering in various antiferromagnetic transition metal oxides by constructing the Ising model from first-principles results and applying a genetic algorithm to find its minimum energy state. The present method can correctly reproduce the ground state of well-known antiferromagnetic oxides such as NiO, Fe 2O 3, Cr 2O 3 and MnO 2. Furthermore, we identify the ground-state spin ordering in more complicated materials such as Mn 3O 4 and CoCr 2O 4.

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          Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

          G Kresse, J. Furthmüller (1996)
          Article 0 comments Cited 17144 times – based on 0 reviews     Review now
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            Generalized Gradient Approximation Made Simple.

            Gary H. Perdew, Ernzerhof, M Perdew … (1997)
            Article 0 comments Cited 2062 times – based on 0 reviews     Review now
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              Resistive switching in transition metal oxides

              Akihito Sawa (2008)
              Article 0 comments Cited 631 times – based on 0 reviews     Review now
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                Author and article information

                Journal
                Journal ID (nlm-ta): Sci Technol Adv Mater
                Journal ID (iso-abbrev): Sci Technol Adv Mater
                Journal ID (archive): TSTA
                Journal ID (publisher-id): tsta20
                Title: Science and Technology of Advanced Materials
                Publisher: Taylor & Francis
                ISSN (Print): 1468-6996
                ISSN (Electronic): 1878-5514
                Publication date Collection: 2017
                Publication date (Electronic): 28 March 2017
                Volume: 18
                Issue: 1
                Pages: 246-252
                Affiliations
                [ a ]Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University , Seoul, Republic of Korea
                Author notes
                [* ]Corresponding author. Email: hansw@ 123456snu.ac.kr
                Article
                Publisher ID: 1300046
                DOI: 10.1080/14686996.2017.1300046
                PMC ID: 5402741
                SO-VID: 5bc2e652-68cc-41d0-86e0-d95261b2ba23
                Copyright © © 2017 The Author(s). Published by National Institute for Materials Science in partnership with Taylor & Francis
                License:

                This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

                History
                Date received : 15 October 2016
                Date revision received : 21 December 2016
                Date accepted : 23 February 2017
                Page count
                Figures: 7, Tables: 2, Equations: 6, References: 35, Pages: 7
                Funding
                Funded by: Korea Institute of Science and Technology Information 10.13039/501100003708
                Award ID: KSC-2015-C3-038
                Funded by: National Research Foundation of Korea 10.13039/501100003725
                Award ID: NRF-2012M3C1A6035307
                Categories
                Subject: Article
                Subject: New topics / Others

                Keywords: antiferromagnetic spin ordering,first-principles calculations,genetic algorithm,ising model,60 new topics/others,401 1st principle calculations
                Data availability:
                Keywords: antiferromagnetic spin ordering, first-principles calculations, genetic algorithm, ising model, 60 new topics/others, 401 1st principle calculations

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