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The antiferromagnetic kagome material Na2Ti3Cl8 exhibits a first-order phasetransition; the low-temperature phase is characterized by the trimerizations ofTi ions. In this work, we carry out first-principles calculations on thecrystal and electronic structure of Na$_2$Ti$_3$Cl$_8$ at the high- andlow-temperature phases. The crystal structures, including the lattice constantand the trimerization of Ti ions, are well reproduced by taking account a smallHubbard correction of 1 eV. The calculated total energy landscape reveals afirst-order phase transition with the total energy barrier of 80 meV performula unit. Analysis of the electronic structure indicates a direct metalbonding among Ti in the trimierized low-temperature phase.

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