Table 1.
Bulk modulus B, its pressure derivative B′, and the phase transition pressure for the complete series of Ln2O3. Reproduced from [12].
| Compound | Functional | A-Phase | C-Phase | PC→A (GPa) | ||
|---|---|---|---|---|---|---|
| B (GPa) | B′ | B (GPa) | B′ | |||
| La2O3 | LDA GGA + U Exp. [15] |
155.2 142.8 113 |
4.34 4.39 6.0 |
133.9 124.4 |
4.15 4.18 |
0.0 |
| Ce2O3 | LDA GGA + U |
166.8 142.0 |
4.45 4.29 |
148.5 135.5 |
5.62 4.00 |
−2.6 |
| Pr2O3 | LDA GGA + U |
170.6 152.3 |
4.38 4.00 |
148.2 157.9 |
4.46 4.00 |
−3.9 |
| Nd2O3 | LDA GGA + U |
173.5 155.1 |
4.43 3.62 |
150.5 122.0 |
4.38 5.45 |
−3.7 |
| Pm2O3 | LDA GGA + U |
176.2 156.1 |
4.50 4.01 |
153.8 129.0 |
4.50 4.00 |
−2.7 |
| Sm2O3 | LDA GGA + U Exp. [15] |
177.4 147.0 130 |
4.42 4.49 6.9 |
153.4 138.3 116 |
4.22 4.29 4.0 |
−1.0 |
| Eu2O3 | LDA GGA + U Exp. [15] |
177.7 134.3 134.0 |
4.39 4.00 4.1 |
156.1 143.1 115 |
4.33 4.17 5.9 |
0.5 |
| Gd2O3 | LDA GGA + U Exp. [15] |
178.1 160.7 145.0 |
4.32 4.39 4.2 |
158.3 144.7 125.0 |
4.42 4.24 4.7 |
−0.7 |
| Tb2O3 | LDA GGA + U |
179.5 159.9 |
4.22 4.53 |
158.6 139.0 |
4.31 4.67 |
−0.3 |
| Dy2O3 | LDA GGA + U |
180.9 160.4 |
4.24 4.64 |
159.9 148.9 |
4.37 5.14 |
1.5 |
| Ho2O3 | LDA GGA + U Exp. [16] |
180.9 179.1 204 |
4.63 3.71 3.8 |
161.6 152.0 |
4.50 4.48 |
3.4 |
| Er2O3 | LDA GGA + U |
180.4 173.6 |
4.64 4.51 |
161.2 157.2 |
4.46 3.98 |
5.7 |
| Tm2O3 | LDA GGA + U |
178.5 168.4 |
4.56 4.65 |
161.6 157.7 |
4.40 4.36 |
7.0 |
| Yb2O3 | LDA GGA + U |
177.8 178.7 |
4.61 4.33 |
161.6 160.9 |
4.52 4.27 |
7.5 |
| Lu2O3 | LDA GGA + U |
198.8 179.9 |
4.33 4.29 |
179.4 163.0 |
4.30 4.29 |
7.7 |