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This research investigates the electronic properties and bonding characteristics of Pd2Si.

April 27, 2026Open Access

Electronic states, bonding and optical absorption spectra of Pd2Si

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Analysis reveals bonding interactions and interprets electronic properties in Pd2Si, indicating potential for future optical applications.

This research investigates the electronic properties and bonding characteristics of Pd2Si.
Used self-consistent calculations to analyze electronic states.
Employed linear muffin-tin orbitals method in the atomic-sphere approximation.
Calculated x-ray photoabsorption spectra and energy bands.
Identified bonding-antibonding coupling between Pd 4d and Si 3p orbitals.
Calculated zero-temperature heat of formation as -11.3 kcal/g-at, aligning with room-temperature experimental values.
Explained BIS features and white line in Pd L2,3 x-ray absorption spectra due to Pd p-Si p and Pd p-Si d couplings.

Bisi et al. (1987) studied this question.

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Analysis reveals bonding interactions and interprets electronic properties in Pd2Si, indicating potential for future optical applications.