Density functional investigation of why Ba2BiFeS5 and Ba2SbFeS5 differ in their magnetic properties

Hyun Joo Koo, Myung Hwan Whangbo

Research output: Contribution to journalArticlepeer-review

Abstract

We examined the cause for the difference in the magnetic properties of the isostructural/isoelectronic compounds Ba2SbFeS5 and Ba2BiFeS5 by evaluating their spin exchange parameters on the basis of density functional theory calculations. The difference is traced to the exchange triangle made up of three strongly antiferromagnetic spin exchange paths, which exhibits stronger spin frustration for Ba2SbFeS 5 than for Ba2BiFeS5.

Original languageEnglish
Pages (from-to)152-156
Number of pages5
JournalJournal of Magnetism and Magnetic Materials
Volume360
DOIs
Publication statusPublished - Jun 2014

Bibliographical note

Funding Information:
HJK carried out this work during her sabbatical research leave (March, 2011–February, 2012). Work at NCSU was supported by the computing resources of the NERSC Center and the HPC Center of NCSU .

Keywords

  • BaBiFeS
  • BaSbFeS
  • DFT
  • Energy-mapping analysis
  • Spin exchange
  • Spin frustration

Fingerprint

Dive into the research topics of 'Density functional investigation of why Ba2BiFeS5 and Ba2SbFeS5 differ in their magnetic properties'. Together they form a unique fingerprint.

Cite this