Reference data for Skaergaardite

Napoli, Martino ; Maris, Assimo (2025) Reference data for Skaergaardite. University of Bologna. DOI 10.6092/unibo/amsacta/8237. [Dataset]
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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
Document type
Dataset
Creators
CreatorsORCIDAffiliationROR
Napoli, Martino0009-0005-4601-0532University of Bologna
Maris, Assimo0000-0003-2644-0023University of Bologna
Keywords
Skaergaardite, CuPd, Density functional theory, Quantum Espresso, Elastic constants, Electronic dispersion bands, Phonon dispersion bands
Subjects
Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Area 02 - Scienze fisiche > FIS/03 Fisica della materia
DOI
10.6092/unibo/amsacta/8237
Contributors
Name
ORCID
Type
Affiliation
Maris, Assimo
Contact person
University of Bologna
Deposit date
18 Mar 2025 10:38
Last modified
22 Apr 2025 07:27
Related identifier
Related identifier type
Relation type
Code
URL
this upload references
DOI
this upload is supplement to
URI
https://amsacta.unibo.it/id/eprint/8237

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