Metamagnetism stabilized giant magnetoelectric coupling in ferroelectric xBaTiO3 -(1 - x)BiCoO3 solid solution

Physical Chemistry Chemical Physics : PCCP
Lokanath PatraP Ravindran

Abstract

In order to establish the correlation between the magnetoelectric coupling and magnetic instability, we have studied the structural, magnetic, and ferroelectric properties of BaTiO3 modified BiCoO3i.e. xBaTiO3-(1 - x)BiCoO3 as a function of BaTiO3 concentration (x) and volume from a series of general-gradient-corrected (GGA), GGA plus onsite Coulomb repulsion (U), full potential, spin-density-functional band-structure calculations within the framework of density functional theory along with synchrotron X-ray diffraction and magnetic measurement studies. G-type antiferromagnetic ordering was found to be energetically favorable among all the considered magnetic configurations for x < 0.45 and higher concentrations stabilize with nonmagnetic (NM) states. We observe metamagnetic spin state transitions associated with paraelectric to ferroelectric transitions as a function of volume and x using synchrotron diffraction and computational studies, indicating a strong magnetoelectric coupling. Specifically for x = 0.33 composition, a pressure induced high spin (HS) to low spin (LS) transition occurs when the volume is compressed below 2.5%. Our orbital-projected density of states show a HS state for Co3+ in the ferroelectric ground stat...Continue Reading

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Citations

Mar 20, 2019·Physical Chemistry Chemical Physics : PCCP·Ann Rose AbrahamNandakumar Kalarikkal

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Methods Mentioned

BETA
neutron diffraction
neutron powder diffraction
chemical modification
X-ray
synchrotron diffraction
AFM

Software Mentioned

Vienna ab initio simulation package ( VASP )
VASP

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