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
Tipologia del documento
Dataset
Autori
AutoreAffiliazioneORCID
Napoli, MartinoUniversity of Bologna0009-0005-4601-0532
Maris, AssimoUniversity of Bologna0000-0003-2644-0023
Parole chiave
Skaergaardite, CuPd, Density functional theory, Quantum Espresso, Elastic constants, Electronic dispersion bands, Phonon dispersion bands
Settori scientifico-disciplinari
Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Area 02 - Scienze fisiche > FIS/03 Fisica della materia
DOI
10.6092/unibo/amsacta/8237
Contributors
Contributor
Affiliazione
ORCID
Tipo
Maris, Assimo
University of Bologna
Contact person
Data di deposito
18 Mar 2025 10:38
Ultima modifica
18 Mar 2025 10:39
Risorse collegate
Tipologia
Relazione
Identificativo
URL
questo contributo contiene riferimenti a
URI
https://amsacta.unibo.it/id/eprint/8237

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© ALMA MATER STUDIORUM - Università d Bologna, 2007-2025.

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