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Updated: Jun 28, 2026
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
A combinatorial study of full Heusler alloys by first-principles computational methods
Michael Gillessen1, Richard Dronskowski
1Institute of Inorganic Chemistry, RWTH Aachen University, Aachen 52056, Germany.
Journal of Computational Chemistry
|November 11, 2008
Summary
This study computationally screened 810 full Heusler alloys, identifying stable magnetic materials and revealing trends in magnetic moments for new alloy development.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Materials Science
Background:
- Full Heusler alloys are a class of intermetallic compounds with significant potential in various applications.
- Predicting the properties of these alloys computationally is crucial for efficient material discovery.
Purpose of the Study:
- To perform a large-scale computational screening of 810 full Heusler alloys.
- To predict their structural and magnetic properties, including lattice parameters and magnetic moments.
- To identify stable and potentially metastable phases for future experimental synthesis.
Main Methods:
- Utilized first-principles calculations based on the generalized gradient approximation (GGA).
- Employed pseudopotentials and plane waves for total-energy calculations.
- Analyzed thermochemical stability with respect to constituent elements.
Main Results:
- Identified approximately 60% of the investigated alloys as thermochemically stable.
- Presented calculated magnetic moments in a periodic system, revealing trends based on composition and valence-electron concentration.
- Established a modified Slater-Pauling scheme for predicting magnetic properties.
- Highlighted promising "hot spots" for synthesizing magnetically interesting stable and metastable Heusler phases.
- Conducted in-depth electronic structure analysis for novel rhodium-containing phases.
Conclusions:
- The study provides a comprehensive computational map of full Heusler alloy properties.
- Identified new potential Heusler alloy systems for magnetic applications.
- Offers guidance for economically viable synthesis of novel magnetic materials.
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