Ab initio computation of the transition temperature of the charge density wave transition in TiSe2

TL;DR

This paper uses density functional perturbation theory to estimate the charge density wave transition temperature in TiSe2, analyzing phonon softening and energy differences as functions of electronic temperature.

Contribution

It introduces an ab initio approach combining phonon and energy analysis to predict transition temperatures in TiSe2, aligning well with experimental data.

Findings

Transition temperature estimated at 500-600 K

Phonon softening observed at L-point

Energy difference analysis supports transition temperature

Abstract

We present a density functional perturbation theory approach to estimate the transition temperature of the charge density wave transition of TiSe2. The softening of the phonon mode at the L-point where in TiSe2 a giant Kohn anomaly occurs, and the energy difference between the normal and distorted phase are analyzed. Both features are studied as function of the electronic temperature, which corresponds to the Fermi-Dirac distribution smearing value in the calculation. The transition temperature is found to be 500 K and 600 K by phonon and energy analysis, respectively, in reasonable agreement with the experimental value of 200 K.