Table 1
Calculated ground state properties of rare earth nitride.
| Crystal | Approximation | a [Å] | B [GPa] | B′ |
|---|---|---|---|---|
| CeN | Present | 5.020 | 154 | 3.5 |
| Expt. | 5.021(2)a | 156(3)a | 4.0a | |
| Others | 5.024a | 158.1a | 3.3a | |
| 5.021(1)b | 153(1)h | − | ||
| 5.020(1)c | 159.0i | 3.3k | ||
| 5.023(1)d | 140.2j | |||
| 5.020(1)e | 158.1k | |||
| 5.022(2)f | ||||
| 5.019(2)g |
a [10]
a [10]
a [10]
a [10]
a [10]
a [10]
b [14]
c [15]
i [6]
k [9]
d [5]
j [7]
e [16]
k [9]
f [17]
g [18]
Variation of total energy with relative volume of the B1 and B2 phases in CeN
Variation of enthalpy (H) with pressure for CeN.
Relative volume versus pressure for CeN
Table 2
Phase transition and volume change of CeN.
| Crystal | Phase transition pressure [GPa] | Volume change [%] | ||||
|---|---|---|---|---|---|---|
| Present | Others | Expt. | Present | Others | Expt. | |
| CeN | ||||||
| 68 | 68a | 65−70a | 10.0 | 10.8a | ||
| 62b | 5b | 10.9a | ||||
| 88c | 5.8c | |||||
a [10]
a [10]
a [10]
b [6]
b [6]
a [10]
c [7]
c [7]
Table 3
Calculated elastic properties of CeN.
| Crystal | Approximation | C11 | C12 | C44 | C12 – C44 | G | Y | A | σ | B/G |
|---|---|---|---|---|---|---|---|---|---|---|
| CeN | Present | 315.0 | 73.5 | 77.2 | −3.7 | 92.41 | 231.02 | 0.6393 | 0.249 | 1.666 |
| (Others) | 299.0a | 60.8a | 63.0a | −2.2a* | 119.1a | 278.45a | – | 0.168a | – |
a [7]
a [7]
a [7]
a [7]
a [7]
a [7]
a [7]
Electronic band structure (BS) of CeN.
Total density of states of CeN in NaCl phase.
Partial density of states (PDOS) in the NaCl phase of CeN in s, p, d and f states.