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Volumn 92, Issue 8, 2015, Pages

Effects of ferroelectric polarization on surface phase diagram: Evolutionary algorithm study of the BaTiO3 (001) surface

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EID: 84941075446     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.92.085432     Document Type: Article
Times cited : (27)

References (47)
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    • PBE functional is used for its overall good description of the cohesive energies of all compounds involved (bulk: Ba, Ti, BaO, (Equation presented), and (Equation presented); molecule: (Equation presented)). It is worth noting that generalized gradient approximation functionals might overestimate the equilibrium volume of the paraelectric and ferroelectric phases of (Equation presented). Therefore, we have used the experimental lattice constants of (Equation presented) Å, (Equation presented) Å for the tetragonal phase [, ()]
    • PBE functional is used for its overall good description of the cohesive energies of all compounds involved (bulk: Ba, Ti, BaO, (Equation presented), and (Equation presented); molecule: (Equation presented)). It is worth noting that generalized gradient approximation functionals might overestimate the equilibrium volume of the paraelectric and ferroelectric phases of (Equation presented). Therefore, we have used the experimental lattice constants of (Equation presented) Å, (Equation presented) Å for the tetragonal phase [G. H. Kwei, A. C. Lawson, S. J. L. Billinge, and S. W. Cheong, J. Phys. Chem. 97, 2368 (1993)] 0022-3654 10.1021/j100112a043
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  • 32
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    • (Equation presented) Å for the cubic phase [, New Series Vol. 3, edited by K. H. Hellwege and A. M. Hellwege (Landolt-Bornstein/Springer, Berlin), Group III]
    • and (Equation presented) Å for the cubic phase [Ferroelectrics and Related Substances, New Series Vol. 3, edited by K. H. Hellwege and A. M. Hellwege (Landolt-Bornstein/Springer, Berlin, 1969), Group III].
    • (1969) Ferroelectrics and Related Substances
  • 33
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    • Our calculations well reproduce the atomic distortions and polarization of experiments (calculated: (Equation presented); experiment: (Equation presented)). Further test calculations using the PBEsol functional [, ()] show negligible effects on the results
    • Our calculations well reproduce the atomic distortions and polarization of experiments (calculated: (Equation presented); experiment: (Equation presented)). Further test calculations using the PBEsol functional [J. P. Perdew, Phys. Rev. Lett. 100, 136406 (2008)] show negligible effects on the results. PRLTAO 0031-9007 10.1103/PhysRevLett.100.136406
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 136406
    • Perdew, J.P.1
  • 37
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    • The selection of the bottom surface termination (i.e., (Equation presented)- or BaO-terminated bottom surface) has not been found to affect the results. We have also performed test calculations on the slab-thickness effect by adding an extra unit cell to the slab, which yields very close relative surface free energies and the same surface stability
    • The selection of the bottom surface termination (i.e., (Equation presented)- or BaO-terminated bottom surface) has not been found to affect the results. We have also performed test calculations on the slab-thickness effect by adding an extra unit cell to the slab, which yields very close relative surface free energies and the same surface stability.
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    • Togo, A.1    Oba, F.2    Tanaka, I.3


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