Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure

Klintenberg, M.; Haraldsen, Jason T.; Balatsky, Alexander V.

doi:10.5539/apr.v6n4p31

Title: Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure

Abstract

In this paper, we report a data-mining investigation for the search of topological insulators by examining individual electronic structures for over 60,000 materials. Using a data-mining algorithm, we survey changes in band inversion with and without spin-orbit coupling by screening the calculated electronic band structure for a small gap and a change concavity at high-symmetry points. Overall, we were able to identify a number of topological candidates with varying structures and composition. Lastly, our overall goal is expand the realm of predictive theory into the determination of new and exotic complex materials through the data mining of electronic structure.

Authors:

Klintenberg, M. ^[1]; Haraldsen, Jason T. ^[2]; Balatsky, Alexander V. ^[3]

Uppsala Univ. (Sweden)
James Madison Univ., Harrisonburg, VA (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); NORDITA, Stockholm (Sweden)

Publication Date:: Thu Jun 19 00:00:00 EDT 2014

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1321732

Report Number(s):: LA-UR-13-25985
Journal ID: ISSN 1916-9639

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Applied Physics Research

Additional Journal Information:: Journal Volume: 6; Journal Issue: 4; Journal ID: ISSN 1916-9639

Publisher:: Canadian Center of Science and Education

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; electronic structure; data mining; topological insulators; predictive theory

Citation Formats


                    Klintenberg, M., Haraldsen, Jason T., and Balatsky, Alexander V. Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure.  United States: N. p., 2014. 
Web.  doi:10.5539/apr.v6n4p31.

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                    Klintenberg, M., Haraldsen, Jason T., & Balatsky, Alexander V. Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure.  United States.  https://doi.org/10.5539/apr.v6n4p31

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                    Klintenberg, M., Haraldsen, Jason T., and Balatsky, Alexander V. Thu .  
"Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure".  United States.  https://doi.org/10.5539/apr.v6n4p31.  https://www.osti.gov/servlets/purl/1321732.

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@article{osti_1321732,

  title        = {Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure},

  author       = {Klintenberg, M. and Haraldsen, Jason T. and Balatsky, Alexander V.},

  abstractNote = {In this paper, we report a data-mining investigation for the search of topological insulators by examining individual electronic structures for over 60,000 materials. Using a data-mining algorithm, we survey changes in band inversion with and without spin-orbit coupling by screening the calculated electronic band structure for a small gap and a change concavity at high-symmetry points. Overall, we were able to identify a number of topological candidates with varying structures and composition. Lastly, our overall goal is expand the realm of predictive theory into the determination of new and exotic complex materials through the data mining of electronic structure.},

  doi          = {10.5539/apr.v6n4p31},

  journal      = {Applied Physics Research},

  number       = 4,

  volume       = 6,

  place        = {United States},

  year         = {Thu Jun 19 00:00:00 EDT 2014},

  month        = {Thu Jun 19 00:00:00 EDT 2014}

}

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Works referencing / citing this record:

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Title: Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure

Abstract

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