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arxiv 1905.13201 v1 pith:77CQ75HO submitted 2019-05-30 cond-mat.mtrl-sci cond-mat.mes-hall

Sr-induced dipole scatter in BST: Insights from MD simulations using a transferable bond valence-based interatomic potential

classification cond-mat.mtrl-sci cond-mat.mes-hall
keywords bondferroelectricpotentialsimulationsalloysbvmddipoledomain
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieving an atomistic description of ferroelectric and dielectric phenomena is classical molecular dynamics simulations. Previously, we have shown that interatomic potentials based on the bond valence molecular dynamics (BVMD) method can be used to study structural phase transitions, ferroelectric domain nucleation, and domain wall migration in several perovskite oxides and fixed-composition binary and ternary alloys. Most modern devices, however, use variable-composition perovskite oxide alloys such as Ba$_x$Sr$_{1-x}$TiO$_3$ (BST). In this paper, we extend our bond valence approach to BST solid solutions and, in so doing, show that the potential parameters for each element are transferable between materials with different $x$. Using this potential, we perform BVMD simulations investigating the temperature and composition dependence of the lattice constants, Ti displacements, and ferroelectric polarization of BST and find that our predictions match experiments and first-principles theory. Additionally, based on a detailed analysis of local dipole distributions, we demonstrate that substitution of Sr for Ba scrambles dipoles, reduces global polarization, and enhances the order-disorder character of the ferroelectric-paraelectric phase transition.

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