Accurate projected augmented wave datasets for BaFe$_2$As$_2$

Details Accurate projected augmented wave datasets for BaFe$_2$As$_2$ Accurate projected augmented wave datasets for BaFe$_2$As$_2$

2009-05-12

arxiv.org/abs/0905.1767v2

New J. Phys. 12 123029 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1088/1367-2630/12/12/123029

By carefully choosing parameters and including more semi-core orbitals as valence electrons, we have constructed a high quality projected augmented wave (PAW) dataset that yields results comparable to existing full-potential linearized augmented plane-wave calculations. The dataset was then applied to BaFe$_2$As$_2$ to study the effects of different levels of structure optimization, as well as different choices of exchange-correlation functionals. It is found that the LDA exchange-correlation functional fails to find the correct SDW-AFM ground state under full optimization, while PBE exchange-correlation functional obtains the correct state but significantly overestimates the magnetism. The electronic structure of the SDW-AFM state is not very sensitive to structure optimizations with the PBE exchange-correlation functional because the position of the As atoms are preserved under optimizations. We further investigated the Ba atom diffusion process on the BaFe$_2$As$_2$ surface using the nudged elastic bands (NEB) method. The Ba atom was found to be stable above the center of the squares formed by the surface As atoms, and a diffusion barrier of 1.2 eV was found. Our simulated STM image suggests an ordered surface Ba atom structure, in agreement with Ref.

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