First-Principles investigation of the First-order Phase Transition in Kagome Na${}_2$Ti${}_3$Cl${}_8$

Shuang Liu, Zhi-Bo Yin, Meng-Qiu Long +1

The antiferromagnetic kagome material Na2Ti3Cl8 exhibits a first-order phase transition; the low-temperature phase is characterized by the trimerizations of Ti ions. In this work,…