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 language | English |
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Pages (from-to) | 152-156 |
Number of pages | 5 |
Journal | Journal of Magnetism and Magnetic Materials |
Volume | 360 |
DOIs | |
Publication status | Published - 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