The study of hydrogen adsorption-induced topological surface state in–out hop in MgB 2 nodal-line semimetals via physics-informed Bayesian optimization

Key Points

• The research aims to explore how hydrogen adsorption affects topological surface states in MgB2 nodal-line semimetals.
• Utilized physics-informed Bayesian optimization (PIBO)
• Integrated Dirac-derived constraints with ab initio data
• Analyzed meV-level accurate effects of hydrogen
• Observed an abrupt 'in–out hop' of surface states due to hydrogen adsorption
• Confirmed accuracy of meV-level reconstructions
• Demonstrated potential of PIBO in studying topological materials

Abstract