Journal
PHYSICAL REVIEW B
Volume 79, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.220511
Keywords
ab initio calculations; antiferromagnetic materials; arsenic alloys; calcium alloys; electron spin polarisation; iron alloys; magnetic moments; phonon dispersion relations; X-ray scattering
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In the iron pnictides, the strong sensitivity of the iron magnetic moment to the arsenic position suggests a significant relationship between phonons and magnetism. We measured the phonon dispersion of several branches in the high-temperature tetragonal phase of CaFe2As2 using inelastic x-ray scattering on single-crystal samples. These measurements were compared to ab initio calculations of the phonons. Spin-polarized calculations imposing the antiferromagnetic order present in the low-temperature orthorhombic phase dramatically improve agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase.
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