000001690 001__ 1690
000001690 005__ 20181219105901.0
000001690 02470 $$a10.1103/PhysRevB.95.045114$$2doi
000001690 037__ $$aARTICLE-2018-073
000001690 041__ $$aeng
000001690 245__ $$aQuantum many-body intermetallics: Phase stability of $Fe_{3} A1$ and small-gap formation in $Fe_{2} VAl$
000001690 260__ $$bAmerican Physical Society$$c2017
000001690 269__ $$a2017
000001690 336__ $$aArticles
000001690 520__ $$aVarious 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.
000001690 546__ $$aEnglish
000001690 6531_ $$aBand gap
000001690 6531_ $$aParamagnetism
000001690 6531_ $$aDensity functional theory
000001690 6531_ $$aElectron-correlation calculations
000001690 655__ $$aHard condensed matter and electronic properties
000001690 690__ $$aTheory and simulation
000001690 7001_ $$aKristanovski, Oleg
000001690 7001_ $$aRichter, Raphael
000001690 7001_ $$aKrivenko, Igor
000001690 7001_ $$aLichtenstein, Alexander I.
000001690 7001_ $$aLechermann, Frank
000001690 773__ $$tPhysical Review B$$q045114$$pPhys. Rev. B$$k4$$j95
000001690 790__ $$aEuXFEL staff
000001690 790__ $$aOther
000001690 85641 $$uhttps://doi.org/10.1103/PhysRevB.95.045114
000001690 8560_ $$flaura.outterside@xfel.eu
000001690 8564_ $$uhttps://xfel.tind.io/record/1690/files/PhysRevB.95.045114.pdf$$s2404051
000001690 900__ $$aTheory
000001690 980__ $$aARTICLE