Structural characterization of the candidate Weyl semimetal CeGaGe

TL;DR

This study uses single-crystal neutron diffraction to definitively determine that CeGaGe has a noncentrosymmetric structure, revealing potential for emergent phenomena in its Weyl semimetal properties.

Contribution

It provides the first definitive structural characterization of CeGaGe as noncentrosymmetric using neutron diffraction, clarifying its space group and potential for novel physical phenomena.

Findings

CeGaGe has noncentrosymmetric space group I4_1md.

High-angle reflections confirm the noncentrosymmetric structure.

Evidence of structural transitions in some crystals.

Abstract

Weyl semimetals have a variety of intriguing physical properties, including topologically protected electronic states that coexist with conducting states. Possible exploitation of topologically protected states in a conducting material is promising for technological applications. Weyl semimetals that form in a noncentrosymmetric structure that also contain magnetic moments may host a variety of emergent phenomena that cannot be seen in magnetic, centrosymmetric Weyl materials. It can be difficult to distinguish definitively between a centrosymmetric structure and one of its noncentrosymmetric subgroups with standard powder X-ray diffractometers in cases where two atoms in the compound have nearly the same atomic number, as is the case for the candidate Weyl semimetal CeGaGe. In these cases, a careful single-crystal neutron diffraction experiment with high-angle reflections provides complimentary information to X-ray diffraction and definitively resolves any ambiguity between centrosymmetric and noncentrosymmetric crystal structures. Single-crystal neutron diffraction measurements on the candidate Weyl semimetal CeGaGe confirm that its structure is noncentrosymmetric, described by space group 109 $\left(I4_1md\right)$ rather than the centrosymmetric space group 141 $\left(I4_1/amd\right)$. There are many high-angle reflections in the data set that give clear, physically intuitive evidence that CeGaGe forms with $I4_1md$ symmetry since Bragg planes of these reflections can contain Ga with no Ge or vice versa, whereas the Bragg planes for a structure with $I4_1/amd$ symmetry would have a mix of Ga and Ge. Further, in some crystals we have studied, there is clear evidence for a structural transition from body-centered $I4_1md$ symmetry to primitive $P4_3$ and/or $P4_1$ symmetry.