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Dataset on density functional theory investigation of ternary Heusler alloys.

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.

SUBMITTER: Nahar R

PROVIDER: S-EPMC10788214 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature

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Dataset on density functional theory investigation of ternary Heusler alloys.

Nahar Ridwan R Law Ka Ming KM Roden Thomas T Zengel Michael M Lewis Justin J Budhathoki Sujan S Nold Riley R Avlani Harshil H Akintunde Babajide B Derksen Naomi N Hauser Adam J AJ

Data in brief 20231218

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 includ ...[more]

PMID: 38226030

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