Metal-insulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory
Abstract
Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two complementary state-of-the-art many-body methods, auxiliary field quantum Monte Carlo and dynamical mean field theory, to determine the low-temperature phase diagram of Ca2RuO4. Both methods predict a low-temperature, pressure-driven metal-insulator transition accompanied by a ferromagnetic-antiferromagnetic transition. Further, the properties of the ferromagnetic state vary nonmonotonically with pressure and are dominated by the ruthenium $$d_{xy}$$ orbital, while the properties of the antiferromagnetic state are dominated by the $$d_{xz}$$ and $$d_{yz}$$ orbitals. Differences in the details of the predictions of the two methods are analyzed. This work is theoretically important as it presents the first application of the auxiliary field quantum Monte Carlo method to an orbitally degenerate system with both Mott and Hunds physics and provides an important comparison of the dynamical mean field and auxiliary field quantum Monte Carlo methods.
- Authors:
-
[5]
- Brown Univ., Providence, RI (United States)
- College de France, Paris (France); Flatiron Institute, New York, NY (United States); Center for Theoretical Physics (CPHT), Palaiseau (France); Centre National de la Recherche Scientifique (CNRS), Palaiseau (France); École Polytechnique, Palaiseau (France)
- Flatiron Institute, New York, NY (United States); Columbia Univ., New York, NY (United States)
- Columbia Univ., New York, NY (United States)
- Flatiron Institute, New York, NY (United States)
- Publication Date:
- Research Org.:
- Pennsylvania State Univ., University Park, PA (United States); Brown Univ., Providence, RI (United States)
- Sponsoring Org.:
- National Science Foundation (NSF); Alfred P. Sloan Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES); European Research Council (ERC)
- OSTI Identifier:
- 1802337
- Grant/Contract Number:
- SC0012375; SC0019441; DMR-1726213
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 101; Journal Issue: 23; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics
Citation Formats
Hao, Hongxia, Georges, Antoine, Millis, Andrew J., Rubenstein, Brenda, Han, Qiang, and Shi, Hao. Metal-insulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory. United States: N. p., 2020.
Web. doi:10.1103/physrevb.101.235110.
Hao, Hongxia, Georges, Antoine, Millis, Andrew J., Rubenstein, Brenda, Han, Qiang, & Shi, Hao. Metal-insulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory. United States. https://doi.org/10.1103/physrevb.101.235110
Hao, Hongxia, Georges, Antoine, Millis, Andrew J., Rubenstein, Brenda, Han, Qiang, and Shi, Hao. Tue .
"Metal-insulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory". United States. https://doi.org/10.1103/physrevb.101.235110. https://www.osti.gov/servlets/purl/1802337.
@article{osti_1802337,
title = {Metal-insulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory},
author = {Hao, Hongxia and Georges, Antoine and Millis, Andrew J. and Rubenstein, Brenda and Han, Qiang and Shi, Hao},
abstractNote = {Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two complementary state-of-the-art many-body methods, auxiliary field quantum Monte Carlo and dynamical mean field theory, to determine the low-temperature phase diagram of Ca2RuO4. Both methods predict a low-temperature, pressure-driven metal-insulator transition accompanied by a ferromagnetic-antiferromagnetic transition. Further, the properties of the ferromagnetic state vary nonmonotonically with pressure and are dominated by the ruthenium $d_{xy}$ orbital, while the properties of the antiferromagnetic state are dominated by the $d_{xz}$ and $d_{yz}$ orbitals. Differences in the details of the predictions of the two methods are analyzed. This work is theoretically important as it presents the first application of the auxiliary field quantum Monte Carlo method to an orbitally degenerate system with both Mott and Hunds physics and provides an important comparison of the dynamical mean field and auxiliary field quantum Monte Carlo methods.},
doi = {10.1103/physrevb.101.235110},
journal = {Physical Review B},
number = 23,
volume = 101,
place = {United States},
year = {Tue Jun 02 00:00:00 EDT 2020},
month = {Tue Jun 02 00:00:00 EDT 2020}
}
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