1003.0592 (Yong Yang et al.)

Effects of Pressure on the Electronic Structures of LaOFeP    [PDF]

Yong Yang, Xiao Hu

We studied the evolution of electronic structures of LaOFeP under externally applied pressure using first-principles calculations. The electronic density of states at the Fermi level, N(EF), is found to decrease continuously with increasing pressure, or decreasing volume. The electron cylinders of Fermi surface are rather robust to pressure, while the hole pockets/cylinders of Fermi surface show significant changes. Two of the three hole pockets/cylinders shrink into small ellipsoid-like surfaces and finally disappear with further volume contraction, at which the applied pressure is estimated to ~ 74.7 GPa. The pressure response can be understood by the electronic band structures around the Fermi level. Comparative studies real that, the disappearance of hole Fermi surfaces is mainly attributed to compression along the c- axis of the unit cell.

View original: http://arxiv.org/abs/1003.0592