First-principles calculations were performed within the framework of DFT using plane-wave pseudopotential methods as implemented in the Vienna Ab initio Simulation Package (43, 44). The generalized gradient approximation formulated by Perdew et al. (45) was used as the exchange-correlation functional. The electron-core interactions were described by the projector augmented-wave (46) method for the pseudopotentials. The cutoff energy for the plane-wave basis set used to expand the Kohn-Sham orbitals was 520 eV. In addition, the gamma-centered k-point mesh with grid spacing of 2π × 0.03 Å−1 was used for electronic Brillouin zone integration. The equilibrium structural parameters (including both lattice parameters and internal coordinates) of each involved material were obtained via total energy minimization using the conjugate-gradient algorithm, with the force convergence threshold of 0.01 eV Å−1. The optB86b-vdW (47) functional was adopted to get proper lattice parameters.

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