Dresden 2017 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 20: Poster Session: Correlated Electrons 2

TT 20.14: Poster

Montag, 20. März 2017, 15:00–19:00, P2-OG1

Quantum-Many-Body Intermetallics: Phase Stability of Fe 3 Al and Small-Gap Formation in Fe 2 VAl — •Oleg Kristanovski — I. Institut für Theoretische Physik Jungiusstrasse 9, 20355 Hamburg, Germany

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 tem- peratures 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.