| Issue |
Eur. Phys. J. Appl. Phys.
Volume 67, Number 2, August 2014
|
|
|---|---|---|
| Article Number | 20602 | |
| Number of page(s) | 6 | |
| Section | Spintronics, Magnetism and Superconductivity | |
| DOI | https://doi.org/10.1051/epjap/2014130574 | |
| Published online | 12 August 2014 | |
https://doi.org/10.1051/epjap/2014130574
Pressure-induced spin state transition in BiFeO3: an ab initio electronic structure calculation
School of Engineering, Indian Institute of Technology Mandi, Himachal Pradesh
175001, India
a e-mail: satyou1990@gmail.com
Received:
22
December
2013
Revised:
19
May
2014
Accepted:
30
June
2014
Published online:
12
August
2014
In this work, we study the pressure-induced spin state transition in BiFeO3 by using ab initio electronic structure calculations. The applied pressure is simulated through lattice compression. The Fe ion is found to be in the high-spin (S = 5/2) state in the insulating ground state. Along with Bi6p, Feeg and O2p orbitals are also found to be important in deciding the transport behaviour of the compound. At about 38 GPa the spin state of the Fe ion changes from high-spin to low-spin (S = 1/2) accompanied by the corresponding insulator to metal transition. This pressure is found to be in fairly good agreement with that observed experimentally.
© EDP Sciences, 2014
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