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

Duong, D.; Burghard, M.; Schön, J. C.

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

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Burghard, M.
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

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Schön, J. C.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Duong, D., Burghard, M., & Schön, J. C. (2015). Ab initio computation of the transition temperature of the charge density wave transition in TiSe₂. Physical Review B, 92(24): 245131.

Cite as: https://hdl.handle.net/21.11116/0000-000E-CC9A-F

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 functions of the electronic temperature, which corresponds to the Fermi-Dirac distribution smearing value in the calculation. The transition temperature is found to be 500 and 600 K by phonon and energy analysis, respectively, in reasonable agreement with the experimental value of 200 K.