Napoli, Martino ;
Maris, Assimo
(2025)
Reference data for Skaergaardite.
University of Bologna.
DOI
10.6092/unibo/amsacta/8237.
[Dataset]
Full text available as:
Abstract
The dataset includes numerical data from computational simulations carried out with Quantum ESPRESSO to characterize both the electronic and phonon dispersion bands and the density of states of Skaergaardite, a bimetallic compound of copper and palladium with formula CuPd and CsCl-like structure (B2).
The following information is provided:
(i) Crystal and energy structure
(ii) Electronic band structure
(iii) Electronic density of states
(iv) Projected electronic density of states
(v) Phonon band structure
(vi) Phonon density of states
(vii) Elastic and mechanical constants
Abstract
The dataset includes numerical data from computational simulations carried out with Quantum ESPRESSO to characterize both the electronic and phonon dispersion bands and the density of states of Skaergaardite, a bimetallic compound of copper and palladium with formula CuPd and CsCl-like structure (B2).
The following information is provided:
(i) Crystal and energy structure
(ii) Electronic band structure
(iii) Electronic density of states
(iv) Projected electronic density of states
(v) Phonon band structure
(vi) Phonon density of states
(vii) Elastic and mechanical constants
Document type
Dataset
Creators
Keywords
Skaergaardite, CuPd, Density functional theory, Quantum Espresso, Elastic constants, Electronic dispersion bands, Phonon dispersion bands
Subjects
DOI
Contributors
Deposit date
18 Mar 2025 10:38
Last modified
22 Apr 2025 07:27
Related identifier
URI
Other metadata
Document type
Dataset
Creators
Keywords
Skaergaardite, CuPd, Density functional theory, Quantum Espresso, Elastic constants, Electronic dispersion bands, Phonon dispersion bands
Subjects
DOI
Contributors
Deposit date
18 Mar 2025 10:38
Last modified
22 Apr 2025 07:27
Related identifier
URI
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