Effects of Pressure on the Electronic and Structural Properties of LaOFeAs

Abstract

We studied the pressure effects on the electronic and structural properties of LaOFeAs by first-principles calculations. For the anti-ferromagnetic (AFM) phase with stripe- like aligned Fe spins, the electronic density of states at the Fermi level (N (EF)) slightly descends first with increasing applied pressure, then bounces up with further increasing pressure (or decreasing volume), and reaches its maximum at ~ 29.2 GPa with the volume ~ 80% of the ambient pressure value (V0). At this volume (V = 0.8V0), the LaOFeAs crystal undergoes a structural phase transition from the orthorhombic structure to the tetragonal one, which is accompanied by the disappearance of the long-ranged AFM order.