Dataset on density functional theory investigation of ternary Heusler alloys.
Data Brief
; 52: 109971, 2024 Feb.
Article
en En
| MEDLINE
| ID: mdl-38226030
ABSTRACT
This paper contains data and results from Density Functional Theory (DFT) investigation of 423 distinct X2YZ ternary full Heusler alloys, where X and Y represent elements from the D-block of the periodic table and Z signifies element from main group. The study encompasses both "regular" and "inverse" Heusler phases of these alloys for a total of 846 potential materials. For each specific alloy and each phase, a range of information is provided including total energy, formation energy, lattice constant, total and site-specific magnetic moments, spin polarization as well as total and projected density of electronic states. The aim of creating this dataset is to provide fundamental theoretical insights into ternary X2YZ Heusler alloys for further theoretical and experimental analysis.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Data Brief
Año:
2024
Tipo del documento:
Article
País de afiliación:
Estados Unidos
Pais de publicación:
Países Bajos