Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • 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
Evidence for the antiferromagnetic ground state of Zr2TiAl: a first-principles study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Materials Center Leoben Forschung GmbH, Austria. (Enheten strukturer)
Show others and affiliations
2017 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 26, 265801Article in journal (Refereed) Published
Abstract [en]

A detailed study on the ternary Zr-based intermetallic compound Zr2TiAl has been carried out using first-principles electronic structure calculations. From the total energy calculations, we find an antiferromagnetic L1(1)-like (AFM) phase with alternating ( 1 1 1) spin-up and spin-down layers to be a stable phase among some others with magnetic moment on Ti being 1.22 mu B. The calculated magnetic exchange interaction parameters of the Heisenberg Hamiltonian and subsequent Heisenberg Monte Carlo simulations confirm that this phase is the magnetic ground structure with Neel temperature between 30 and 100 K. The phonon dispersion relations further confirm the stability of the magnetic phase while the non-magnetic phase is found to have imaginary phonon modes and the same is also found from the calculated elastic constants. The magnetic moment of Ti is found to decrease under pressure eventually driving the system to the non-magnetic phase at around 46 GPa, where the phonon modes are found to be positive indicating stability of the non-magnetic phase. A continuous change in the band structure under compression leads to the corresponding change of the Fermi surface topology and electronic topological transitions (ETT) in both majority and minority spin cases, which are also evident from the calculated elastic constants and density of state calculations for the material under compression.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2017. Vol. 29, no 26, 265801
Keyword [en]
electronic structure, antiferromagnetic, Neel temperature, electronic topological transitions, phonons, pressure effect
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:kth:diva-209285DOI: 10.1088/1361-648X/aa6e70ISI: 000402437200001OAI: oai:DiVA.org:kth-209285DiVA: diva2:1111542
Funder
Swedish Research Council, 2015-05538EU, European Research CouncilSwedish Research Council
Available from: 2017-06-19 Created: 2017-06-19 Last updated: 2017-06-19Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Ruban, Andrei V.
By organisation
Applied Material Physics
In the same journal
Journal of Physics: Condensed Matter
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 3 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • 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