Volume 102, Number 6, June 2013
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||05 July 2013|
Pressure-induced spin-state and insulator-metal transitions in Sr3Fe2O5 from first principles
1 Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031, PRC
2 Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University - Shanghai 200433, PRC
3 Department of Physics, University of Science and Technology of China - Hefei, 230026, PRC
4 Department of Physics and Institute of Theoretical Physics, The Chinese University of Hong Kong Shatin, Hong Kong PRC
Received: 21 March 2013
Accepted: 5 June 2013
Using hybrid functional calculations, we find that under the experimental pressure of 36.7 GPa, layered Sr3Fe2O5 undergoes a spin-state transition (SST) from high spin to intermediate spin. This transition is triggered by an electron depletion of the highest crystal-field level x2 − y2. On the other hand, a reduced inter-layer distance lifts up the antibonding 3z2 − r2 state, and thus its electron occupation is partially shifted to the otherwise unoccupied x2 − y2 conduction band. This gives rise to an insulator-metal transition (IMT). We note that the IMT is closely related to the SST, but they somewhat have a different origin.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 71.27.+a – Strongly correlated electron systems; heavy fermions / 71.70.-d – Level splitting and interactions
© EPLA, 2013
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