Effects of Pressure on the Electronic Structures of LaOFeP

TL;DR

This study investigates how applying pressure affects the electronic structures of LaOFeP, revealing significant changes in Fermi surface hole branches and their correlation with structural compression.

Contribution

It provides first-principles insights into pressure-induced electronic structure changes in LaOFeP, highlighting the disappearance of hole surfaces at high pressure.

Findings

Fermi level density of states decreases with pressure

Hole Fermi surface branches shrink and vanish at ~74.7 GPa

Disappearance linked to FeP layer compression along c-axis

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.