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High-Throughput Computational Search for Half-Metallic Oxides.

Publication ,  Journal Article
Liyanage, LSI; Sławińska, J; Gopal, P; Curtarolo, S; Fornari, M; Buongiorno Nardelli, M
Published in: Molecules (Basel, Switzerland)
April 2020

Half metals are a peculiar class of ferromagnets that have a metallic density of states at the Fermi level in one spin channel and simultaneous semiconducting or insulating properties in the opposite one. Even though they are very desirable for spintronics applications, identification of robust half-metallic materials is by no means an easy task. Because their unusual electronic structures emerge from subtleties in the hybridization of the orbitals, there is no simple rule which permits to select a priori suitable candidate materials. Here, we have conducted a high-throughput computational search for half-metallic compounds. The analysis of calculated electronic properties of thousands of materials from the inorganic crystal structure database allowed us to identify potential half metals. Remarkably, we have found over two-hundred strong half-metallic oxides; several of them have never been reported before. Considering the fact that oxides represent an important class of prospective spintronics materials, we have discussed them in further detail. In particular, they have been classified in different families based on the number of elements, structural formula, and distribution of density of states in the spin channels. We are convinced that such a framework can help to design rules for the exploration of a vaster chemical space and enable the discovery of novel half-metallic oxides with properties on demand.

Duke Scholars

Published In

Molecules (Basel, Switzerland)

DOI

EISSN

1420-3049

ISSN

1420-3049

Publication Date

April 2020

Volume

25

Issue

9

Start / End Page

E2010

Related Subject Headings

  • Structure-Activity Relationship
  • Oxides
  • Organic Chemistry
  • Models, Theoretical
  • Metals
  • Humans
  • High-Throughput Screening Assays
  • Algorithms
  • 3405 Organic chemistry
  • 3404 Medicinal and biomolecular chemistry
 

Citation

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MLA
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Liyanage, L. S. I., Sławińska, J., Gopal, P., Curtarolo, S., Fornari, M., & Buongiorno Nardelli, M. (2020). High-Throughput Computational Search for Half-Metallic Oxides. Molecules (Basel, Switzerland), 25(9), E2010. https://doi.org/10.3390/molecules25092010
Liyanage, Laalitha S. I., Jagoda Sławińska, Priya Gopal, Stefano Curtarolo, Marco Fornari, and Marco Buongiorno Nardelli. “High-Throughput Computational Search for Half-Metallic Oxides.Molecules (Basel, Switzerland) 25, no. 9 (April 2020): E2010. https://doi.org/10.3390/molecules25092010.
Liyanage LSI, Sławińska J, Gopal P, Curtarolo S, Fornari M, Buongiorno Nardelli M. High-Throughput Computational Search for Half-Metallic Oxides. Molecules (Basel, Switzerland). 2020 Apr;25(9):E2010.
Liyanage, Laalitha S. I., et al. “High-Throughput Computational Search for Half-Metallic Oxides.Molecules (Basel, Switzerland), vol. 25, no. 9, Apr. 2020, p. E2010. Epmc, doi:10.3390/molecules25092010.
Liyanage LSI, Sławińska J, Gopal P, Curtarolo S, Fornari M, Buongiorno Nardelli M. High-Throughput Computational Search for Half-Metallic Oxides. Molecules (Basel, Switzerland). 2020 Apr;25(9):E2010.

Published In

Molecules (Basel, Switzerland)

DOI

EISSN

1420-3049

ISSN

1420-3049

Publication Date

April 2020

Volume

25

Issue

9

Start / End Page

E2010

Related Subject Headings

  • Structure-Activity Relationship
  • Oxides
  • Organic Chemistry
  • Models, Theoretical
  • Metals
  • Humans
  • High-Throughput Screening Assays
  • Algorithms
  • 3405 Organic chemistry
  • 3404 Medicinal and biomolecular chemistry