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′=A/λ = 2.85 or, equivalently, x= -1.85; this negative (nonphysical) x is compatible with the fact that the O1 phase remains stable even in the limit of pure BFO.
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′ = A / λ = 2.85 or, equivalently, x = - 1.85; this negative (nonphysical) x is compatible with the fact that the O 1 phase remains stable even in the limit of pure BFO.
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Our fitted Landau potential underestimates the strength of BFO's FE instability. For example, our potential gives an energy difference of about 150 meV/f.u. between BFO's ground state and the P=0 structure, while we know from first principles that BFO's cubic PE phase lies more than 900 meV/f.u. above the R phase (Ref.). Such a large deviation is not totally unexpected, given that we fitted our potential to reproduce the equilibrium polarization and response properties of the FE phases, not the energy difference with respect to the cubic structure. Another consequence of this reduced stability of the FE phase is that our fitted potential renders a relatively small critical composition x= -A/λ = 0.77 at which P is predicted to disappear (see Fig. ).
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Our fitted Landau potential underestimates the strength of BFO's FE instability. For example, our potential gives an energy difference of about 150 meV/f.u. between BFO's ground state and the P = 0 structure, while we know from first principles that BFO's cubic PE phase lies more than 900 meV/f.u. above the R phase (Ref.). Such a large deviation is not totally unexpected, given that we fitted our potential to reproduce the equilibrium polarization and response properties of the FE phases, not the energy difference with respect to the cubic structure. Another consequence of this reduced stability of the FE phase is that our fitted potential renders a relatively small critical composition x = - A / λ = 0.77 at which P is predicted to disappear (see Fig.).
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PSSABA 0031-8965 10.1002/pssa.2210660112
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I. H. Ismailzade, R. M. Ismailov, A. I. Alekberov, and F. M. Salaev, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.2210660112 66, 119 (1981).
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Ismailzade, I.H.1
Ismailov, R.M.2
Alekberov, A.I.3
Salaev, F.M.4
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48
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84857739862
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We have not checked the structural stability of the Pbam phases and, in principle, they might be saddle points of the energy. Hence, their "metastability" is not confirmed.
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We have not checked the structural stability of the P b a m phases and, in principle, they might be saddle points of the energy. Hence, their "metastability" is not confirmed.
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49
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79961120136
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PRLTAO 0031-9007 10.1103/PhysRevLett.107.057601
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O. Diéguez and J. Añiguez, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.057601 107, 057601 (2011).
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Phys. Rev. Lett.
, vol.107
, pp. 057601
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Diéguez, O.1
Añiguez, J.2
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