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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 inverse Heusler alloys by first-principles computational methods
Michael Gillessen1, Richard Dronskowski
1Institute of Inorganic Chemistry, RWTH Aachen University, 52056 Aachen, Germany.
Journal of Computational Chemistry
|June 26, 2009
Summary
This study computationally investigated inverse Heusler alloys, identifying 27 stable phases. A new tetragonal phase, Fe2CuGa, was discovered with significant magnetic properties.
Area of Science:
- Materials Science
- Solid-State Physics
- Computational Chemistry
Background:
- Heusler alloys are a significant class of intermetallic compounds with diverse applications.
- Previous work focused on X(2)YZ Heusler alloys, necessitating exploration of related structures.
Purpose of the Study:
- To computationally investigate inverse (XY)XZ Heusler alloys.
- To identify stable phases and predict novel materials with interesting properties.
Main Methods:
- First-principles calculations using the generalized gradient approximation (GGA).
- Total-energy calculations employing pseudopotentials and plane waves.
- Analysis of enthalpies of formation and chemical bonding.
Main Results:
- 27 thermochemically stable inverse Heusler alloy phases were identified.
- A new tetragonal phase, Fe2CuGa, was predicted with a saturation moment of 4.69 µB/f.u.
- 13 additional isotypical phases exhibiting similar behavior were discovered.
- Six phases were found to be most stable in the inverse tetragonal arrangement.
Conclusions:
- The study confirms the stability of numerous inverse Heusler alloy phases.
- Predicts novel materials, including Fe2CuGa, with potential for magnetic applications.
- Highlights the importance of crystal structure in determining alloy properties.
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