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Title: Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases

Abstract

Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and they require solving the grand-challenge problem of the many-electron Schrödinger equation. An infinite chain of equispaced hydrogen atoms is perhaps the simplest realistic model for a bulk material, embodying several central themes of modern condensed-matter physics and chemistry while retaining a connection to the paradigmatic Hubbard model. Here, we report a combined application of cutting-edge computational methods to determine the properties of the hydrogen chain in its quantum-mechanical ground state. Varying the separation between the nuclei leads to a rich phase diagram, including a Mott phase with quasi-long-range antiferromagnetic order, electron density dimerization with power-law correlations, an insulator-to-metal transition, and an intricate set of intertwined magnetic orders.

Authors:
ORCiD logo; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Univ. of California, Irvine, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Natural Science Foundation of China (NSFC)
OSTI Identifier:
1660326
Alternate Identifier(s):
OSTI ID: 1713193
Grant/Contract Number:  
SC0008696; OAC-1931258; 11674027
Resource Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Name: Physical Review. X Journal Volume: 10 Journal Issue: 3; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; electronic structure; magnetism; phase transitions

Citation Formats

Motta, Mario, Genovese, Claudio, Ma, Fengjie, Cui, Zhi-Hao, Sawaya, Randy, Chan, Garnet Kin-Lic, Chepiga, Natalia, Helms, Phillip, Jiménez-Hoyos, Carlos, Millis, Andrew J., Ray, Ushnish, Ronca, Enrico, Shi, Hao, Sorella, Sandro, Stoudenmire, Edwin M., White, Steven R., and Zhang, Shiwei. Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases. United States: N. p., 2020. Web. https://doi.org/10.1103/physrevx.10.031058.
Motta, Mario, Genovese, Claudio, Ma, Fengjie, Cui, Zhi-Hao, Sawaya, Randy, Chan, Garnet Kin-Lic, Chepiga, Natalia, Helms, Phillip, Jiménez-Hoyos, Carlos, Millis, Andrew J., Ray, Ushnish, Ronca, Enrico, Shi, Hao, Sorella, Sandro, Stoudenmire, Edwin M., White, Steven R., & Zhang, Shiwei. Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases. United States. https://doi.org/10.1103/physrevx.10.031058
Motta, Mario, Genovese, Claudio, Ma, Fengjie, Cui, Zhi-Hao, Sawaya, Randy, Chan, Garnet Kin-Lic, Chepiga, Natalia, Helms, Phillip, Jiménez-Hoyos, Carlos, Millis, Andrew J., Ray, Ushnish, Ronca, Enrico, Shi, Hao, Sorella, Sandro, Stoudenmire, Edwin M., White, Steven R., and Zhang, Shiwei. Mon . "Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases". United States. https://doi.org/10.1103/physrevx.10.031058.
@article{osti_1660326,
title = {Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases},
author = {Motta, Mario and Genovese, Claudio and Ma, Fengjie and Cui, Zhi-Hao and Sawaya, Randy and Chan, Garnet Kin-Lic and Chepiga, Natalia and Helms, Phillip and Jiménez-Hoyos, Carlos and Millis, Andrew J. and Ray, Ushnish and Ronca, Enrico and Shi, Hao and Sorella, Sandro and Stoudenmire, Edwin M. and White, Steven R. and Zhang, Shiwei},
abstractNote = {Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and they require solving the grand-challenge problem of the many-electron Schrödinger equation. An infinite chain of equispaced hydrogen atoms is perhaps the simplest realistic model for a bulk material, embodying several central themes of modern condensed-matter physics and chemistry while retaining a connection to the paradigmatic Hubbard model. Here, we report a combined application of cutting-edge computational methods to determine the properties of the hydrogen chain in its quantum-mechanical ground state. Varying the separation between the nuclei leads to a rich phase diagram, including a Mott phase with quasi-long-range antiferromagnetic order, electron density dimerization with power-law correlations, an insulator-to-metal transition, and an intricate set of intertwined magnetic orders.},
doi = {10.1103/physrevx.10.031058},
journal = {Physical Review. X},
number = 3,
volume = 10,
place = {United States},
year = {2020},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
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https://doi.org/10.1103/physrevx.10.031058

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