Mapping of ab -initio to Tight Binding

Mapping of ab-initio to Tight Binding Silicon band structure • Motivation: • Extract TB parameters from DFT results (DFT energy bands & eigenfunctions) • Approach: • Low rank approximation: • HDFT HTB • constraint: • 1st NNs Interactions, • unity overlap matrix; • optimize the TB basis functions to get reasonable TB parameters. • targets: DFT bands & wavefunctions. • Results: • Reasonable parameters and band structure is obtained by mapped TB Hamiltonian; feature: TB eigen functions are fitted to corresponding DFT WFs. WFs deviation: 3% at Γ, 25% at X Impact: New way of getting TB parameters; TB method now include more physics (wave functions)

Mapping of ab -initio to Tight Binding

Mapping of ab -initio to Tight Binding

Presentation Transcript

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