Journal
PHYSICAL REVIEW B
Volume 79, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.024513
Keywords
arsenic alloys; band structure; calcium alloys; crystal structure; electronic density of states; Fermi level; iron alloys; magnetic hysteresis; magnetic moments; magnetic structure; neutron diffraction; phase diagrams; superconducting materials; X-ray diffraction
Funding
- U. S. DOE [DEAC0207CH11358, DEAC0206CH11357]
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Single-crystal neutron and high-energy x-ray diffraction measurements have identified the phase lines corresponding to transitions among the ambient-pressure paramagnetic tetragonal (T), the antiferromagnetic orthorhombic (O), and the nonmagnetic collapsed tetragonal (cT) phases of CaFe2As2. We find no evidence of additional structures for pressures of up to 2.5 GPa (at 300 K). Both the T-cT and O-cT transitions exhibit significant hysteresis effects, and we demonstrate that coexistence of the O and cT phases can occur if a nonhydrostatic component of pressure is present. Measurements of the magnetic diffraction peaks show no change in the magnetic structure or ordered moment as a function of pressure in the O phase, and we find no evidence of magnetic ordering in the cT phase. Band-structure calculations show that the transition into the cT phase results in a strong decrease in the iron 3d density of states at the Fermi energy, consistent with a loss of the magnetic moment.
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