Quantum-Many-Body Intermetallics: Phase Stability of FeAl and Small-Gap Formation in FeVAl
arXiv:1609.06928 · doi:10.1103/PhysRevB.95.045114
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 the 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-FeAl through an improved description of the correlated charge density and the magnetic-energy is achevied. Upon replacement of one Fe sublattice by V, the Heusler compound FeVAl is realized, known to display bad-metal behavior and increased specific heat. We here 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 charateristics in correlated oxides.
8 pages, 7 figures
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