Pressure-driven magnetic and structural transitions in the 122-pnictides

Pnictides of the family AFe2As2, where A is an alkali earth element, exhibit several phase transitions in their structure and magnetic order as functions of applied pressure. We employ density functional theory total energy calculations at T=0K to model these transitions for the entire set of alkali earths (A=Ca, Sr, Ba, Ra) which form the 122 family. Three distinct types of transition occur: an enthalpic transition [1] in which the striped antiferromagnetic orthorhombic (OR-AFM) phase swaps thermodynamic stability with a competing tetragonal phase; a magnetic transition in which the OR-AFM phase loses its magnetism and orthorhombicity; a lattice parameter anomaly in which the tetragonal c-axis collapses. We identify this last transition as a ``Lifshitz transition'' caused by a change in Fermi surface topology. Depending on the element A, the tetragonal state exhibiting the Lifthitz transition might be metastable (A=Ca) or stable (A=Sr, Ba and Ra). \\[4pt] [1] M. Widom and K. Quader, Phys. Rev. B 88 (2013) 045117