Table 3. Comparison of PBEsol and PBEsol+U Level Lattice Constants (a = b ≠ c and α = β = γ), Cell Volume (V), and Mass Density (ρ) of B-TiO2 with Experimenta,b.
| PAW | PBEsol |
PBEsol+U |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| a/Å | b/Å | c/Å | V/Å3 | ρ/gcm–3 | a/Å | b/Å | c/Å | V/Å3 | ρ/gcm–3 | |
| Ti_std | 5.149 | 9.203 | 5.463 | 258.88 | 4.10 | 5.228 | 9.262 | 5.519 | 267.22 | 3.97 |
| Ti_pv | 5.127 | 9.186 | 5.449 | 256.64 | 4.13 | 5.203 | 9.243 | 5.489 | 263.94 | 4.02 |
| Ti_sv | 5.124 | 9.177 | 5.444 | 255.95 | 4.15 | 5.190 | 9.227 | 5.476 | 262.23 | 4.05 |
| expt.68 | 5.144 | 9.293 | 5.412 | 258.71 | 4.10 | 5.144 | 9.293 | 5.412 | 258.71 | 4.10 |
| expt.69 | 5.137 | 9.714 | 5.452 | 256.94 | 4.13 | 5.137 | 9.714 | 5.452 | 256.94 | 4.13 |
| expt.70 | 4.981 | 9.082 | 5.53 | 250.14 | 4.24 | 4.981 | 9.082 | 5.53 | 250.14 | 4.24 |
a
α = β = γ = 90° for the theoretical methods applied.
b
Three different PAW potentials used.