Table 1 Converged values of the first-principles computational parameters
From: Non-monotonic pressure dependence of the thermal conductivity of boron arsenide
Property | BAs | BSb | MgO | cBN |
|---|---|---|---|---|
Kinetic energy cutoff for wave functions (Ry) | 90 | 90 | 125 | 110 |
Kinetic energy cutoff for charge density (Ry) | 360 | 360 | 500 | 440 |
Electronic k-grid for energy | 123 | 63-shifted | 33-shifted | 43-shifted |
Electronic k-grid for force-displacement | Γ-shifted | Γ-shifted | Γ-shifted | Γ-shifted |
Phonon q-grid for DFPT | 73 | 73 | 73 | 73 |
No. of snapshots for anharmonic IFCs | 200 | 200 | 200 | 200 |
Phonon q-grid for κ | 173 | 173 | 173 | 173 |
No. of nearest neighbor shells for harmonic IFCs | 11 | 11 | 11 | 11 |
No. of nearest neighbor shells for cubic IFCs | 7 | 7 | 6 | 7 |
No. of nearest neighbor shells for quartic IFCs | 3 | 3 | 3 | 3 |
