Comparing the electronic states of UGe2 and UTe2 using Relativistic Quantum Embedding
ORAL
Abstract
Abstract
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.
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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Presenters
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Ran Adler
Rutgers University
Authors
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Ran Adler
Rutgers University
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Corey Melnick
Brookhaven National Laboratory
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Gabriel Kotliar
Rutgers University, New Brunswick, Physics and Astronomy Department, Center for Materials Theory, Rutgers University