Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Oxygen-vacancy-induced magnetism in anti-perovskite topological Dirac semimetal Ba3SnO
Computational Materials Modeling Laboratory, Department of Physics, Government College University Faisalabad, 38040 Faisalabad, Pakistan; Department of Physics, Government College Women University Faisalabad, Faisalabad, Pakistan.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Computational Materials Modeling Laboratory, Department of Physics, Government College University Faisalabad, 38040 Faisalabad, Pakistan.ORCID iD: 0000-0002-8318-214x
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-6346-8087
Computational Materials Modeling Laboratory, Department of Physics, Government College University Faisalabad, 38040 Faisalabad, Pakistan.
Show others and affiliations
2021 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 23, no 43, p. 24878-24891Article in journal (Refereed) Published
Abstract [en]

The thermodynamic, structural, magnetic and electronic properties of the pristine and intrinsic vacancy-defect-containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of Ba3SnO has been evaluated with reference to its competing binary phases Ba2Sn, BaSn and BaO. Subsequently, valid limits of the atomic chemical potentials derived from the thermodynamic stability were used for assessing the formation of Ba, Sn and O vacancy defects in Ba3SnO under different synthesis environments. Based on the calculated defect-formation energies, we find that the charge-neutral oxygen vacancies are the most favourable type of vacancy defect under most chemical environments. The calculated electronic properties of pristine Ba3SnO show that inclusion of spin–orbit coupling in exchange–correlation potentials computed using generalized gradient approximation yields a semimetallic band structure exhibiting twin Dirac cones along the Γ–X path of the Brillouin zone. The effect of spin–polarization and spin–orbit coupling on the physical properties of intrinsic vacancy defects containing Ba3SnO has been examined in detail. Using Bader charges, electron localization function (ELF), electronic density of states (DOS) and spin density, we show that the isolated oxygen vacancy is a magnetic defect in anti-perovskite Ba3SnO. Our results show that the origin of magnetism in Ba3SnO is the accumulation of unpaired charges at the oxygen vacancy sites, which couple strongly with the 5d states of the Ba atom. Owing to the metastability observed in earlier theoretically predicted magnetic topological semimetals, the present study reveals the important role of intrinsic vacancy defects in giving rise to magnetism and also provides opportunities for engineering the electronic structure of a Dirac semimetal.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2021. Vol. 23, no 43, p. 24878-24891
National Category
Condensed Matter Physics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-87827DOI: 10.1039/d1cp03989jISI: 000713348700001PubMedID: 34724010Scopus ID: 2-s2.0-85119327276OAI: oai:DiVA.org:ltu-87827DiVA, id: diva2:1609376
Funder
The Kempe FoundationsKnut and Alice Wallenberg Foundation
Note

Validerad;2021;Nivå 2;2021-11-29 (johcin);

Funder: Higher Education Commission of Pakistan for financial support under the National Research Program for Universities  (7107/Punjab/NRPU/R&D/HEC/2017)

Available from: 2021-11-08 Created: 2021-11-08 Last updated: 2023-09-05Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records

Alay-e-Abbas, Syed MuhammadJohansson, GustavLarsson, J. Andreas

Search in DiVA

By author/editor
Alay-e-Abbas, Syed MuhammadJohansson, GustavLarsson, J. AndreasAmin, Nasir
By organisation
Material Science
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 195 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf