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Effects of behavioral response and vaccination policy on epidemic spreading - an approach based on evolutionary-game dynamics
date of Acceptance: 23/06/2014 This work was supported by the National Natural Science Foundation of China (Grant Nos. 11331009, 11135001, 11105025). Y.-C.L. was supported by AFOSR under Grant No. FA9550-10-1-0083.Peer reviewedPublisher PD
Ab initio study of the giant ferroelectric distortion and pressure induced spin-state transition in BiCoO3
Using configuration-state-constrained electronic structure calculations based
on the generalized gradient approximation plus Hubbard U method, we sought the
origin of the giant tetragonal ferroelectric distortion in the ambient phase of
the potentially multiferroic material BiCoO3 and identified the nature of the
pressure induced spin-state transition. Our results show that a strong Bi-O
covalency drives the giant ferroelectric distortion, which is further
stabilized by an xy-type orbital ordering of the high-spin (HS) Co3+ ions. For
the orthorhombic phase under 5.8 GPa, we find that a mixed HS and low-spin (LS)
state is more stable than both LS and intermediate-spin (IS) states, and that
the former well accounts for the available experimental results. Thus, we
identify that the pressure induced spin-state transition is via a mixed HS+LS
state, and we predict that the HS-to-LS transition would be complete upon a
large volume decrease of about 20%.Comment: 6 pages, 6 figures, 2 table
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