1. Dataset on density functional theory investigation of ternary Heusler alloys
- Author
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Ridwan Nahar, Ka Ming Law, Thomas Roden, Michael Zengel, Justin Lewis, Sujan Budhathoki, Riley Nold, Harshil Avlani, Babajide Akintunde, Naomi Derksen, and Adam J. Hauser
- Subjects
Density functional theory (DFT) ,Heusler alloys ,Formation energy ,Magnetic moment ,Spin polarization ,Density of states ,Computer applications to medicine. Medical informatics ,R858-859.7 ,Science (General) ,Q1-390 - 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.
- Published
- 2024
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