Electronic features around Fermi level correlating to occurrence of magnetism or superconductivity in Laves-phase intermetallic compounds

TL;DR

This study uses density functional calculations to link electronic features near the Fermi level in Laves-phase intermetallics to their magnetic or superconducting properties, aiding the discovery of new materials.

Contribution

It establishes a correlation between Fermi level positioning in different electronic regions and the occurrence of magnetism or superconductivity in Laves-phase compounds.

Findings

Fermi level location predicts magnetic or superconducting behavior

Nonmagnetic, magnetic, and superconducting states correspond to specific Fermi level regions

The rules facilitate targeted search for new magnetic and superconductive materials

Abstract

Based on density functional calculations, the relationship between magnetism or superconductivity and electronic states around Fermi level were derived, and the location of the Fermi level in nonmagnetic "form" of Laves-phase compounds is very sensitive to determine the presence of nonmagnetism, or ferromagnetism, or antiferromagnetism, or superconductivity. The Fermi level at the nonbonding and antibonding regions corresponds for the nonmagnetism and magnetism, respectively, whereas at bonding region with responsibility for superconductivity. This rules will be very useful and convenient to search the new magnetic and superconductive materials.