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Part B: Condensed Matter Physics

Hydrostatic pressure driven spin, volume and band gap collapses in SmFeO3: a GGA + U study

, , , , , & show all
Pages 1613-1622 | Received 17 May 2015, Accepted 21 Mar 2016, Published online: 11 Apr 2016
 

Abstract

The crystal structure, magnetic and electronic properties of SmFeO3 under hydrostatic pressure have been studied by first-principles calculations within the generalized gradient approximation plus Hubbard U (GGA + U). The iso-structural phase transition with spin, volume and band gap collapses can be induced by a large enough hydrostatic pressure. The high-spin (HS) state of Fe3+, with the magnetic moment of ~4 μB, is retained at low pressure. The spin crossover occurs at a transition pressure (~68 GPa) with the magnetic moment of Fe3+ decreasing to ~1 μB in low-spin (LS) state. Meanwhile, the reductions of cell volume (by ~−5.43%) and band gap (from >2 eV to ~1.6 eV) of SmFeO3 are obtained when the HS–LS transition happens. Finally, the critical pressure of HS–LS transition, magnetic and electronic properties are found to be Hubbard U dependent.

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [grant number 51275198], [grant number 11274222], [grant number 51372149], and [grant number 51422503]; the National Key Basic Research Program of China [grant number 2015CB921600]; National Hi-tech Research and Development Program of China (863 Program) [grant number 2012AA041206]; Program for New Century Excellent Talents in University [grant number NCET-12-0238]; Specialized Research Fund for the Doctoral Program of Higher Education [grant number 20130061110026]; Patent Demonstration Project for Research Team in Jilin Province [grant number 20130416015ZG]; QiMingXing Project [grant number 14QA1402000] from Shanghai Municipal Science and Technology Commission; Eastern Scholar Program and ShuGuang Program [grant number 12SG34] from Shanghai Municipal Education Commission; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), and Shanghai Supercomputer Center are also acknowledged; Young Scientist Fund of Jilin Province of China [grant number 20150520108JH].

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