Identifying materials with charge–spin physics using charge–spin susceptibility computed from first principles

The authors present a quantity termed charge–spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional theory and many-body electronic structure techniques, enabling...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-08, Vol.153 (7), p.074105-074105
Main Authors: Rodrigues, J. N. B., Wagner, Lucas K.
Format: Article
Language:English
Subjects:
Charge materials
Density functional theory
Electronic structure
First principles
Magnetic materials
Magnetic permeability
Magnets
Physics
Unconventional superconductivity
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Summary:The authors present a quantity termed charge–spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional theory and many-body electronic structure techniques, enabling comparison between different levels of theory. A benchmark on 28 layered magnetic materials shows that large values of charge–spin susceptibility correlate with unconventional ground states such as disordered magnets and unconventional superconductivity.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5144911