Frustrated magnetism in superconducting hexagonal Fe: Calculation of inter-atomic pair exchange interactions

• Published in: Physica. C, Superconductivity Vol. 460-462; no. 1; pp. 647 - 648
• Main Authors: Khmelevskyi, S., Ruban, A.V., Mohn, P.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 01-09-2007; Elsevier Science
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Exact sciences and technology; Exchange interactions; hcp Fe; Magnetic frustrations; metals; Metals, alloys and compounds (a15, 001c15, laves phases, chevrel phases, borocarbides, etc.); phase; Physics; Superconducting materials (excluding high-tc compounds); Superconductivity; hcp Fe; Magnetic frustrations; Exchange interactions; Antiferromagnetism; Pair potentials; Superconductivity; Local moments; Interatomic interaction; Iron; Superconductors; Triangular lattices; Density functional method; Magnetism; Frustration
• ISSN: 0921-4534; 1873-2143; 1873-2143
• DOI: 10.1016/j.physc.2007.04.182

We calculate magnetic exchange interaction parameters in hcp Fe using magnetic force theorem in density functional theory in a range of volumes, which covers the region of stability of the superconducting state. The calculations are done for a paramagnetic state using disordered local moment model within a local fixed spin-moment constraint. It is found that exchange interaction parameters strongly favor antiferromagnetic inter-plane stacking of the basal hcp planes. At the same time, the nearest neighbor in-plane exchange interaction parameters are also strongly antiferromagnetic, which should lead to magnetic frustrations in the planar triangular lattice. Eventual consequences of the magnetic frustration effects on the interplay between magnetism and superconductivity in hcp Fe under pressure are discussed.