The DFT calculations were carried out using the VASP (Vienna Ab Initio Simulation Package; 5.4.1) (46, 47) using the projector-augmented wave (PAW) method (48, 49). The electron-ion interactions were described using standard PAW potentials, with valence electron configurations. A kinetic energy cutoff on the plane waves was set to 400 eV, and the “accurate” precision setting was adopted. A Γ-centered k-point mesh of 9 by 9 by 1 was used for the Brillouin zone integrations. The convergence criteria for the electronic self-consistent loop were set to 10−4 eV.

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