Quantum-Many-Body Intermetallics: Phase Stability of Fe${}_3$Al and Small-Gap Formation in Fe${}_2$VAl

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${}_3$-Fe${}_3$Al 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 Fe${}_2$VAl 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.

arXiv comment8 pages, 7 figures

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Cited by in corpus (3)

• Thermoelectricity in correlated narrow-gap semiconductors
• Electronic correlations in the semiconducting half-Heusler compound FeVSb
• Effects of Antisite Defects on Seebeck Coefficient in Fe_2VAl -- Analyses based on Bipolar Random Anderson Model