Effects of Pressure on the Electronic Structures of LaOFeP

Abstract

We studied the electronic structures of LaOFeP under applied pressure using first-principles calculations. The electronic density of states at the Fermi level decreases continuously with increasing pressure. The electron branches of Fermi surfaces are rather robust to pressure, while the hole branches change significantly. Two hole surfaces shrink into small ellipsoid-like surfaces and disappear finally, at which the applied pressure is ~ 74.7 GPa. The pressure response can be understood by the band structures around the Fermi level. Comparative studies reveal that the disappearance of hole surfaces is mainly due to the compression of the FeP layer along the c-axis of unit cell.Comment: 26 pages, 9 figure