A possible ground state and its electronic structure of a mother material (LaOFeAs) of new superconductors

TL;DR

This study uses first-principles calculations to explore the electronic and magnetic properties of LaOFeAs, revealing its antiferromagnetic ground state and implications for superconductivity.

Contribution

It provides the first detailed theoretical prediction of LaOFeAs's ground state and electronic structure, advancing understanding of its role as a superconductor parent material.

Findings

LaOFeAs has an antiferromagnetic stripe magnetic order.

The density of states at the Fermi level is very small in LaOFeAs.

LaOFeP is paramagnetic and metallic.

Abstract

The electronic and magnetic properties of the mother material LaOFeAs of new superconductors have been carefully studied using first-principles electronic structure calculations based on the generalized gradient approximation in the density functional theory. The present calculation predicts that the ground state of LaOFeAs is antiferromagnetic with a stripe type magnetic moment alignment leading to orthorhombic symmetry of the crystal. In this particular magnetic state, the density of states at the Fermi level is very small. On the other hand, LaOFeP has turned out to be paramagnetic and a good metal. Implications of the results regarding the experimental observations will also be presented.