Derivation of low-energy Hamiltonians for heavy-fermion materials

By utilizing a multiorbital periodic Anderson model with parameters obtained from ab initio band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic $4{f}^{0}$ and magnetic $4{f}^{2}$ virtual states, and its accuracy is confirmed through comparison with experimental data obtained from ${\mathrm{CeIn}}_{3}$. The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of $4f$ materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution.

Authors

Institutions

Publication Details

Journal
Physical review. B./Physical review. B
Published
2024-11-08
DOI
https://doi.org/10.1103/physrevb.110.195123
Primary Topic
Rare-earth and actinide compounds
Type
article
Field-Weighted Citation Impact
0.00

Funders

Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Derivation of low-energy Hamiltonians for heavy-fermion materials

E. A. Ghioldi, Wolfgang Simeth, M. Janoschek, Cristian D. Batista et al.
Physical review. B./Physical review. B
Rare-earth and actinide compounds
article

Derivation of low-energy Hamiltonians for heavy-fermion materials

E. A. Ghioldi, Wolfgang Simeth, M. Janoschek, Cristian D. Batista, F. Ronning, Yusuke Nomura, Jian‐Xin Zhu, Zhentao Wang, Ryotaro Arita, Leandro M. Chinellato
article en

Abstract

By utilizing a multiorbital periodic Anderson model with parameters obtained from ab initio band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic $4{f}^{0}$ and magnetic $4{f}^{2}$ virtual states, and its accuracy is confirmed through comparison with experimental data obtained from ${\mathrm{CeIn}}_{3}$. The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of $4f$ materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution.

Physical review. B./Physical review. BVol. 110(19)
Oak Ridge National Laboratory (US), Los Alamos National Laboratory (US), Tohoku University (JP), University of Zurich (CH), Paul Scherrer Institute (CH), RIKEN Center for Emergent Matter Science (JP), Quantum Science Center (US), The University of Tokyo (JP), University of Tennessee at Knoxville (US), Zhejiang University (CN)
U.S. Department of Energy, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, National Natural Science Foundation of China, Office of Science, Japan Society for the Promotion of Science, Horizon 2020, Basic Energy Sciences, HORIZON EUROPE Marie Sklodowska-Curie Actions
Affordable and clean energy
Openalex Percentile: Top 88%
Rare-earth and actinide compounds
DOIOpen Access PDFOpenAlex
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.