Table 1 Data extracted for the \(P\bar{3}c1\) in the experimental geometry1, and from molecular dynamics simulations in the the 96 atom cell at 120 K and 300 K

From: TiSe2 is a band insulator created by lattice fluctuations, not an excitonic insulator

 

\(\overline{d}\)

Δd

θ

Δθ

\({\overline{E}}_{G}\)

ΔEG

\({{P}{\bar{3}}{m}1}\)

2.554

—

90.0

2.3

−0.23

—

CDW

2.556

0.038

90.0

2.5

0.17

—

120 K

2.564

0.067

90.0

3.7

0.09

0.05

300 K

2.568

0.089

89.9

4.4

0.14

0.06

  1. Columns correspond to mean nearest-neighbour Ti-Se bond length \(\overline{d}\) and fluctuations about the mean (Å); mean Se-Ti-Se bond angle \(\overline{\theta }\) (degrees) and fluctuations about the mean, and the mean QSGW bandgap \({\overline{E}}_{G}\) (eV) and root-mean-squared fluctuations about the mean ΔEG.
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