Nudged elastic band calculations

Zizhen Zhou; Dewei Chu; Claudio Cazorla

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Nudged elastic band calculations

ZZ Zizhen Zhou

DC Dewei Chu

CC Claudio Cazorla

This method is extracted from research article: Sci Rep, Jun 2021

Ab initio description of oxygen vacancies in epitaxially strained SrTiO3 at finite temperatures

DOI: 10.1038/s41598-021-91018-4

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Ab initio nudged-elastic band (NEB) calculations^⁵⁸ were performed to estimate the activation energy for $V_{O}$ diffusion in expitaxially strained (001) ${SrTiO}_{3}$ at zero temperature. Our NEB calculations were performed for reasonably large $2 \times 2 \times 2$ or $3 \times 3 \times 3$ supercells containing several tens of atoms^⁴⁷. We used $q$ -point grids of $8 \times 8 \times 8$ or $6 \times 6 \times 6$ and an energy plane-wave cut-off of 650 eV. Six intermediate images were used to determine the energy barrier for oxygen diffusion along the most likely $V_{O}$ diffusion paths in the absence of thermal excitations. The geometry optimizations were halted when the total forces on the atoms were smaller than 0.01 eV $\cdot$ Å $^{- 1}$ . The NEB calculations were performed for five epitaxial-strain equidistant points in the interval $- 4 \leq η \leq 4$ %.

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