Table 2 Physical data and supercell information for the 5 solid phases of bismuth.

From: A facile approach to calculating superconducting transition temperatures in the bismuth solid phases

Phase

Pressure [GPa]

Density [g/cm3]

Super Cell Multiplier

#Atoms

N(E F ) \([\frac{\#{\boldsymbol{e}}-{\boldsymbol{states}}}{{\boldsymbol{eV}}\times {\boldsymbol{atom}}}]\)

ӨD [K]

Bi-I

0.0

9.80

5 × 4 × 2

240

0.15

134.2

Bi-II

2.7

11.06

4 × 3 × 5

240

0.50

115.5

Bi-III (Chen et al.)

3.8

10.92

2 × 2 × 3

120

0.62

96.9

Bi-III (McMahon et al.)

4.2

12.25

2 × 2 × 1

128

0.45

144.4

Bi-IV

3.2

11.33

4(2) × 2 × 2

256 (128)

0.53

102.1

Bi-V

8.5

12.64

5 × 5 × 5

250

0.56

137.8

  1. We consider both Chen et al.21 and McMahon et al.22 structures for the so-called incommensurate Bi-III phase. For Bi-IV we used two supercells, one (256 atoms) to calculate eDoS and the other (128) to obtain vDoS7.
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