Revealing the Nature of Bonding in Rare‐Earth Transition‐Metal Tellurides by Means of Methods Based on First Principles

Abstract

Tellurium‐rich rare‐earth (R) transition‐metal tellurides with low‐dimensional Te networks provide alluring systems to explore the formations of charge density waves (CDWs). The lack of knowledge concerning the bonding in Te‐rich rare‐earth transition‐metal tellurides inspired us to determine the electronic structures and the nature of bonding for two prototypical examples, namely LaCu 0.28 Te 2 and Gd 3 Cu 2 Te 7 , by means of methods based on first principles. From chemical bonding analyses based on the projected Crystal Orbital Hamilton Population (pCOHP) method, it is clear that the vast majority of the bonding resides between the R–Te separations; yet, it is the subtle interplay between the Cu–Te and Te–Te interactions that appears to control the degrees of distortions within the one‐dimensional Te chains in order to maximize the overall bonding.