Fig. 1: The smearing effect on the charge density and force constant matrix. | npj Computational Materials

Fig. 1: The smearing effect on the charge density and force constant matrix.

From: Three-temperature model for predicting critical temperatures of charge density waves using Fermi smearing

Fig. 1

a is the top and side views of the positive and negative differential electron charge distribution of monolayer 1T-TiSe2 resulting from two smearing parameters, Δρ = ρ(σ = 0.098 eV) − ρ(σ = 0.070 eV). b Potential energy surfaces of monolayer 1T-TiSe2 with different smearing temperature Te for the soft-mode and non-soft-mode phonons. c Temperature change schematics of electrons, soft-mode and non-soft-mode phonons in the three-temperature model, where τe-sp and τsp-nsp are relaxation time of electrons and soft-mode phonons, soft-mode, and non-soft-mode phonons, respectively. The effect of smearing is to heat electrons to a high temperature Te. When time t < τe-sp, electrons excite more soft-mode phonons through mode-selective smearing. When time t > τe-sp, electrons and soft-mode phonons are in thermal equilibrium, and soft-mode phonons excite other non-soft-mode phonons through introduced phonon–phonon scattering described by Gsp-nsp. When time t > τsp−nsp, electrons and phonons are in thermal equilibrium.

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