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
First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2014 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 82, 66-69 p.Article in journal (Refereed) Published
Abstract [en]

The Te-Te weak van der Waals-type bonding plays an important role in Ge2Sb2Te5, a widely investigated phase-change material and a potential topological insulator. In this work, we have studied the electronic and mechanical properties of stable Ge2Sb2Te5 using ab initio calculations with the van der Waals corrections. The results show that the van der Waals corrections combined with hybrid functions improve the descriptions of the electronic structure of stable Ge2Sb2Te5. The band gap of similar to 0.5 eV in very good agreement with the experimental value for stable Ge2Sb2Te5 has been successfully reproduced. Furthermore, we have predicted the elastic constants and mechanical properties of stable trigonal Ge2Sb2Te5.

Place, publisher, year, edition, pages
2014. Vol. 82, 66-69 p.
Keyword [en]
Ge2Sb2Te5, Phase-change materials, Van der Waals-type bonding, Hybrid functions
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-139253DOI: 10.1016/j.commatsci.2013.09.026ISI: 000327533300011Scopus ID: 2-s2.0-84886256313OAI: oai:DiVA.org:kth-139253DiVA: diva2:685969
Note

QC 20140110

Available from: 2014-01-10 Created: 2014-01-08 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Sa, BaishengAhuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Computational materials science
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 52 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