Ta2PdSe5: Electronic Structure and Fermi Surface DFT Calculations

David Joseph Singh published this dataset in 2020 containing density functional theory (DFT) calculations for the electronic structure of the superconductor Ta2PdSe5. The data characterizes the Fermi surface's two disconnected sheets, identifying a hole cylinder and an electron sheet with a density of 0.048 per formula unit.

Use Cases

• Modeling two-band superconductivity using Fermi surface sheet data
• Analyzing chalcogenide p state contributions to electronic bands
• Comparing DFT-calculated specific heat against experimental data from Pd-deficient samples

Strengths

• Derived from density functional calculations
• Provides specific Fermi surface sheet densities of 0.048 per formula unit
• Details chalcogenide p state band derivations

Limitations

• Unknown record count and file format
• Calculated specific heat results contain a discrepancy compared to physical samples due to potential Pd deficiency

Provenance

Source

David Joseph Singh via Dryad

Collection Method

Synthetic (Density Functional Theory calculations)

Freshness

Static research dataset last updated in June 2020.