Simulation of strain profile

SD Saikat Das
BW Bo Wang
TP Tula R. Paudel
SP Sung Min Park
ET Evgeny Y. Tsymbal
LC Long-Qing Chen
DL Daesu Lee
TN Tae Won Noh
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The strain distribution in a 3.5 nm-thick STO thin film pressed with an AFM tip is obtained by solving the elastic equilibrium equation by using Khachaturyan microelasticity theory37 and the Stroh formalism of anisotropic elasticity38. The detailed procedure has been elaborated in previous works39. Here, we discretized three-dimensional space into 64 × 64 × 700 grid points and applied periodic boundary conditions along the x1 and x2 axes. The grid spacing was ∆x1 = ∆x2 = 1 nm and ∆x3 = 0.1 nm. Along the x3 direction, 35 layers were used to mimic the film; the relaxation depth of the substrate featured 640 layers to ensure that the displacement at the bottom of substrate was negligibly small. To estimate surface stress distribution that developed on AFM-tip pressing, we adopted the Hertz contact mechanics of the spherical indenter40 with a tip radius of 30 nm and a mechanical force of 1–7 μN. The Young’s moduli and Poisson ratios of the Pt tip and the STO film were Etip = 168 GPa and υtip = 0.38, and Efilm = 264 GPa and υfilm = 0.24, adapted from ref. 41. The electrostrictive and rotostrictive coupling coefficients of STO were adapted from ref. 42. See Supplementary Note 2 for more details.

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