Fig. 1
Variation of total energy with relative volume of NaCl and CsCl phases for AmBi
Fig. 2
Variation of total energy with relative volume of NaCl and CsCl phases for CfBi
Table 1
Calculated equilibrium lattice parameter a (A°), bulk modulus B (GPa), number of f-states at the Fermi level Nf(states/Ry cell) and volume collapse of AmBi and CmBi.
| Properties | AmBi | CfBi | ||||||
|---|---|---|---|---|---|---|---|---|
| NaCl-type | CsCl-type | NaCl-type | CsCl-type | |||||
| Lattice parameter (A˚ ) | ||||||||
| Present | 6.1 | 3.5763 | 6.02 | 3.71 | ||||
| Exp. | 6.3 [8] | 6.4 [8] | ||||||
| Bulk modulus (GPa) | ||||||||
| Present | 75.45 | 58.38 | 102.22 | 66.62 | ||||
| Exp. | 75 [10] | 105 [10] | ||||||
| Nf(states/Ry cell) | ||||||||
| Present | 730.18 | 730.52 | 1020.78 | 1024.91 | ||||
| Exp. | ||||||||
| Structural phase transition pressure (GPa) | ||||||||
| Present | 14.7 | 11.8 | ||||||
| Exp. | 15 [10] | 11 - 12 [10] | ||||||
| Others | 16 [11], 15.6 [12] | 11.2 [11], 11.5 [12] | ||||||
| V/V0 | ||||||||
| Present | 11.2 | 6.5 | ||||||
| Exp. | 12 [10] | 7 [10] | ||||||
| Others | 10 [11], 10.8 [12] | 11 [11] 7.6 [12] | ||||||
Fig. 3
Variation of enthalpies in B1 and B2 phases for AmBi
Fig. 4
Variation of enthalpies in B1 and B2 phases for CfBi
Fig. 5
Electronic band structure (BS) and total density of states of AmBi in NaCl phas
Fig. 6
Electronic band structure (BS) and total density of states of AmBi in CsClCl phase
Fig. 7
Partial density of states (PDOS) in the NaCl and CsCl phase of AmBi
Fig. 8
Electronic band structure (BS) and total density of states of CfBi in NaCl phase
Fig. 9
Electronic band structure (BS) and total density of states of CfBi in CsCl phase
Fig. 10
Partial density of states (PDOS) in the NaCl and CsCl phase of CfB