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The existence of a charge density wave (CDW) in transition metaldichalcogenide CuS$_2$ has remained undetermined since its first experimentalsynthesis nearly 50 years ago. Despite conflicting experimental literatureregarding its low temperature structure, there exists no theoretical study ofthe phonon properties and lattice stability of this material. By studying thefirst-principles electronic structure and phonon properties of CuS$_2$ atvarious electronic temperatures, we identify temperature-sensitive soft phononmodes which unveil a previously unreported Kohn anomaly at approximately 100K.Variation of the electronic temperature shows the presence of two distinctphases, characterized at low temperature by a $2\times2\times2$ periodic chargemodulation associated with the motion of the S$_2$ dimers. Investigation of theFermi surface presents a potential Fermi surface nesting vector related to thelocation of the Kohn anomaly and observed band splittings in the unfoldedbandstructure. The combination of these results suggests a strong possibilityof CDW order in CuS$_2$. Further study of CuS$_2$ in monolayer form finds noevidence of a CDW phase, as the identified bulk periodic distortions cannot berealized in 2D. This behavior sets this material apart from other transitionmetal dichalcogenide materials, which exhibit a charge density wave phase downto the 2D limit. As CDW in TMDC materials is considered to compete withsuperconductivity, the lack of CDW in monolayer CuS$_2$ suggests thepossibility of enhanced superconductivity relative to other transition metaldichalcogenides. Overall, our work identifies CuS$_2$ as a previouslyunrealized candidate to study interplay of superconductivity, CDW order, anddimensionality.

A Theoretical Investigation of Charge Density Wave Instability in CuS$_2$