Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session D08: Advances in Computational Techniques for Strongly Correlated Systems
3:00 PM–5:48 PM,
Monday, March 4, 2024
Room: L100I
Sponsoring
Unit:
DCMP
Chair: Philip Dee, University of Tennessee
Abstract: D08.00009 : Comparing the electronic states of UGe2 and UTe2 using Relativistic Quantum Embedding*
4:36 PM–4:48 PM
Presenter:
Ran Adler
(Rutgers University)
Authors:
Ran Adler
(Rutgers University)
Corey Melnick
(Brookhaven National Laboratory)
Gabriel Kotliar
(Rutgers University, New Brunswick)
We show that electronic states of UGe2 can be matched to those of UTe2 by scaling volume, motivating the formation of a unified phase diagram for the two materials. For example, the ambient pressure state of UGe2 resembles the state of a pressurized UTe2 . The unified phase diagram sheds new light on questions about the nature of itineracy / localization in these systems, the origin of magnetism, the role of symmetry and structure, crystal fields, and the role of correlations.
Our calculations are fully relativistic, charge-self-consistent DFT + many-body simulations, using Gutzwiller (RISB) and DMFT under the same Quantum Embedding framework (Portobello). Representation the off-diagonal Gutzwiller variables is necessary in order to capture the complementary spin-orbit coupling (SOC) and the anisotropic crystal fields, since they vary by comparable magnitudes of energy.
Finally we demonstrate how our the computational results agree with experimental observations.
*Department of Energy
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