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General Questions and Answers / MoS2 Bandstructure and Phonon Bandsturcture
« on: May 15, 2025, 15:47 »
Dear Sir,
I am currently attempting to simulate the band structure and phonon dispersion of MoS₂ at high-symmetry points (Γ, M, K, Γ), following the approach described in the paper:
Gunst, Tue, et al. "First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials." Physical Review B 93.3 (2016): 035414.
When I use the same exchange-correlation functional as the paper (LDA), my simulation results closely match those reported. However, when switching to GGA, the results deviate more noticeably from experimental values.
May I ask whether LDA is generally more suitable for simulating the band structure of transition metal dichalcogenides, especially in metallic or near-metallic conditions?
I would greatly appreciate your insights or any related recommendations.
Thank you very much for your time and assistance.
Best regards
I am currently attempting to simulate the band structure and phonon dispersion of MoS₂ at high-symmetry points (Γ, M, K, Γ), following the approach described in the paper:
Gunst, Tue, et al. "First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials." Physical Review B 93.3 (2016): 035414.
When I use the same exchange-correlation functional as the paper (LDA), my simulation results closely match those reported. However, when switching to GGA, the results deviate more noticeably from experimental values.
May I ask whether LDA is generally more suitable for simulating the band structure of transition metal dichalcogenides, especially in metallic or near-metallic conditions?
I would greatly appreciate your insights or any related recommendations.
Thank you very much for your time and assistance.
Best regards