(Color online) Lattice constants a and c of h-BN as a function of the external hydrostatic pressure. Inset: c/a value as a function of the hydrostatic pressure.
(Color online) Ek of the five stackings under different hydrostatic pressures. Inset: Ek of AE with the hydrostatic pressures increasing from 10.76 GPa to 6.35 GPa. The dash line in the inset indicates the thermal energy at room temperature (0.026 eV).
(Color online) (a) Brillouin zone of h-BN and its high symmetry lines and k-points. Evolution of the CBM and VBM with the increasing hydrostatic pressure for AE (b), AB (c), AD (d), AA (e), and AF (f). The light (green) and dark (blue) balls represent the positions of CBM and VBM, respectively. The light (green) and dark (blue) arrows denote the evolution of the k-point of CBM and VBM with the increasing hydrostatic pressure, respectively.
(Color online) (a) Bandgap for all the five stackings of h-BN as a function of the hydrostatic pressures. PDOS of the B atom and N atom for AA (b) and AB (c) stacking. (d) Charge density differences of AA in the (110) plane under different hydrostatic pressures. The negative values represent the charge loss, whereas the positive values represent the charge gain. The light (pink) and dark (blue) balls denote the B atoms and N atoms, respectively.
(Color online) (a) Imaginary part of the dielectric function  of all the five stackings under the equilibrium volume. The left and right panels denote that the light polarization is perpendicular to the z-axis and parallel to the z-axis, respectively. Label A presents the absorption edge of , and the dash line denotes the absorption edge sequence of the five stackings. (b) Band structures of AA (left panel) and AE (right panel) around the Fermi level with the equilibrium volume.
(Color online) Imaginary part of the dielectric function with the light polarization perpendicular to the z-axis and parallel to the z-axis under different hydrostatic pressures for AA (a) and AB (b).
Structural parameters and total energy differences of the optimized five typical h-BN stackings.
k-point of the VBM and CBM in the Brillouin zone and the bandgap of all five h-BN stackings with equilibrium volume.
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