Napoli, Martino ;
Maris, Assimo
(2025)
Reference data for Skaergaardite.
University of Bologna.
DOI
10.6092/unibo/amsacta/8237.
[Dataset]
Full text disponibile come:
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
Tipologia del documento
Dataset
Autori
Parole chiave
Skaergaardite, CuPd, Density functional theory, Quantum Espresso, Elastic constants, Electronic dispersion bands, Phonon dispersion bands
Settori scientifico-disciplinari
DOI
Contributors
Data di deposito
18 Mar 2025 10:38
Ultima modifica
18 Mar 2025 10:39
Risorse collegate
URI
Altri metadati
Tipologia del documento
Dataset
Autori
Parole chiave
Skaergaardite, CuPd, Density functional theory, Quantum Espresso, Elastic constants, Electronic dispersion bands, Phonon dispersion bands
Settori scientifico-disciplinari
DOI
Contributors
Data di deposito
18 Mar 2025 10:38
Ultima modifica
18 Mar 2025 10:39
Risorse collegate
URI
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Statistica sui download
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