Electronic structure of Gd pnictides

TL;DR

This study uses advanced computational methods to analyze the electronic and magnetic properties of Gd-pnictides, revealing their half-metallic nature and magnetic ordering, with results aligning well with experimental observations.

Contribution

It applies the LSDA+U approach with semi-empirical U values to accurately model Gd-pnictides' electronic structure and magnetic behavior, providing new insights into their half-metallicity and magnetic interactions.

Findings

GdP and GdAs are half-metallic with a small spin-minority gap.

GdSb and GdBi are semimetallic with overlapping bands.

The magnetic interactions are well described by a Heisenberg model, matching experimental Curie-Weiss and Néel temperatures.

Abstract

A computational study of the electronic structure and magnetic properties of Gd-pnictides is reported. The calculations were performed using a full-potential linear muffin-tin orbital (LMTO) method within the so-called LSDA+U approach, which adds Hubbard-U correlation effects to specified narrow bands in a mean-field approach to the local spin density approximation (LSDA). Here both the Gd 4f and 5d states are subject to such corrections. The U(f) values were determined semi-empirically by using photo-emission and inverse photoemission data for GdP, GdAs, GdSb and GdBi. In contrast to U(f) which represents narrow band physics, U(d) represents a quasiparticle self-energy correction of the LSDA gap underestimate. The U(d) value was adjusted using optical absorption data for semiconducting GdN above its Curie temperature. Below the Curie temperature, however, in the ferromagnetic state, the gap becomes almost zero. The other Gd pnictides are found to have a small overlap of the conduction band at the X point and the valence band at the Gamma point in the majority-spin channel. A small gap opens in the spin-minority channel of GdP and GdAs, which are thus half-metallic. This spin-minority gap closes in semimetallic GdSb and GdBi. While GdN is found to be ferromagnetic, the other Gd-pnictides are found to be antiferromagnetic, with ordering along [111]. From calculations with different magnetic configurations, a Heisenberg model with first and second nearest neighbor exchange parameters is extracted. The Heisenberg model is then used to predict Curie-Weiss and N'eel temperatures and critical magnetic fields within mean field and compared with experimental data. The trends are found to be in good agreement with the experimental data.