Record Details

Title:
Quantum many-body intermetallics: Phase stability of $Fe_{3} A1$ and small-gap formation in $Fe_{2} VAl$
Affiliation(s):
EuXFEL staff, Other
Author group:
Theory
Keyword(s):
Topic:
Scientific area:
Abstract:
Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on a combination of density functional theory with dynamical mean-field theory in a charge self-consistent manner. A better characterization and understanding of the phase stability of bcc-based $D0_{3}−Fe_{3}Al$ through an improved description of the correlated charge density and the magnetic energy is achieved. Upon replacement of one Fe sublattice with V, the Heusler compound $Fe_{2}VAl$ is realized, known to display bad-metal behavior and increased specific heat. Here we document a charge-gap opening at low temperatures in line with previous experimental work. The gap structure does not match conventional band theory and is reminiscent of (pseudo)gap characteristics in correlated oxides.
Imprint:
American Physical Society, 2017
Journal Information:
Physical Review B, 95 (4), 045114 (2017)
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Language(s):
English
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