| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384991 | Chemical Physics Letters | 2010 | 6 Pages |
Abstract
⺠The GGA optimized orthorhombic phase of BaFe2As2 has an LDA magnetic moment of 0.46 μB in excellent agreement with the Mössbauer spectroscopy value of approximately 0.4-0.5 μB per Fe atom. ⺠The very low LDA magnetic moment of 0.02 μB for the Fe atoms in the GGA optimized tetragonal phase is consistent with the experimentally observed Pauli paramagnetism of the tetragonal phase. ⺠These calculations offer an improvement in the description of the Fe-As interaction in the 122 pnictide compound family.
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Authors
H.J. Gotsis, N. Russo, E. Sicilia,