Eur. Phys. J. Appl. Phys. (2014) 67: 20602
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

Abstract

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, Fee_g 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.