Elastic Instability of the Orthorhombic Antiferromagnetic Phase of 122-Pnictides Under Pressure

A-122 pnictides (A an alkaline earth element) possess striped antiferromagnetic states of orthorhombic (OR) symmetry and nonmagnetic states of tetragonal (T) symmetry. Based on total energy calculations, we show that the T = 0K pressure-driven transition from OR to T states occurs at a pressure, $P_H$, where the tetragonal enthalpy drops below the orthorhombic. The OR state remains metastable up to a higher pressure, $P_M$ > $P_H$. We find anomalies in magnetism and orthorhombicity as $P \rightarrow P_M$, and a trend towards elastic instability.