Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session M28: Computational Design, Understanding and Discovery of Novel Materials IV
8:00 AM–11:00 AM,
Wednesday, March 8, 2023
Room: Room 220
Sponsoring
Unit:
DMP
Chair: Jorge Munoz, University of Texas at El Paso; Rodrigo Freitas, MIT
Abstract: M28.00005 : Electronic Properties and Phase Stability of Full and Inverse Heusler X2FeAl (X=20 transition metal elements) by First-Principle Calculations*
9:12 AM–9:24 AM
Presenter:
Ka Ming Law
(University of Alabama)
Authors:
Ka Ming Law
(University of Alabama)
Ridwan Nahar
(The University of Alabama)
Sujan Budhathoki
(University of Alabama)
Michael Zengel
(The University of Alabama)
Thomas Roden
(The University of Alabama)
Justin Lewis
(The University of Alabama)
Adam Hauser
(University of Alabama)
Spin polarized density-functional theory (DFT) lattice parameter optimization, and density-of-states (DOS) and band structure calculations have been performed for full (L21) and inverse (XA) Heusler compounds with the formula X2FeAl (X = 20 different 3d, 4d, and 5d transition metal elements). Hf2FeAl is targeted for its (1) large formation energy difference between full and inverse Heusler phases, and (2) high spin polarization exhibited by the favored phase (full Heusler). Substitution of Al for other intermetallic elements at the Z site is also studied—with the hypothesis that the electronic properties will be minimally affected—since the Hf2FeAl Fermi surface is primarily comprised of Hf-d and Fe-d bands.
*The author gratefully acknowledges financial support from the National Science Foundation (NSF CAREER DMR-2047251).
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