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- W1570590917 abstract "The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including strong correlation effect in the calculation. Moreover, the experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction is correctly reproduced. At high pressure we predicted a pressure-induced structural transition and the total energy calculations at expanded lattice show two lower energy ferroelectric phases, closer in energy to the ground state phase. Band-structure calculations show that BiFeO$_3$ will be an insulator in A- and G-type antiferromagnetic phases and a metal in other magnetic configurations. Chemical bonding in BiFeO$_3$ has been analyzed using various tools and electron localization function analysis shows that stereochemically active lone-pair electrons at the Bi sites are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization (88.7 $mu$C/cm$^{2}$) is predicted in accordance with recent experimental findings. The net polarization is found to mainly ($>$ 98%) originate from Bi atoms. Moreover the large scatter in experimentally reported polarization values is due to the large anisotropy in the spontaneous polarization." @default.
- W1570590917 created "2016-06-24" @default.
- W1570590917 creator A5021297919 @default.
- W1570590917 creator A5028664202 @default.
- W1570590917 creator A5031433543 @default.
- W1570590917 creator A5063762939 @default.
- W1570590917 date "2006-12-14" @default.
- W1570590917 modified "2023-10-04" @default.
- W1570590917 title "Theoretical investigation of magnetoelectric behavior in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>Bi</mml:mi><mml:mi mathvariant=normal>Fe</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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