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

Effects of Pressure on the Electronic and Structural Properties of LaOFeAs