Electronic structure of nitrogen-doped lutetium hydrides

Denchfield, Adam; Park, Hyowon; Hemley, Russell J.

doi:10.1103/physrevmaterials.8.l021801

Title: Electronic structure of nitrogen-doped lutetium hydrides

Journal Article · 15 February 2024 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.8.l021801 · OSTI ID:2311890

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Univ. of Illinois, Chicago, IL (United States); University of Illinois Chicago
Univ. of Illinois, Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Univ. of Illinois, Chicago, IL (United States)

First-principles density functional theory (DFT) calculations of supercell structures based on N-doped Fm $$\bar3$$m LuH₃ reveal configurations of Fm $$\bar3$$m Lu₈ H_23–x N that exhibit novel electronic properties such as flat bands, sharply peaked densities of states (van Hove singularities, vHs), and intersecting Dirac cones near the Fermi energy (E_F). These electronic properties are present when N substitutes H in the octahedral interstices of Fm $$\bar3$$ m LuH₃. These structures also exhibit an interconnected metallic hydrogen network, a common feature of high-T_c hydride superconductors. Electronic property systematics gives an estimate of T_c for one structure that is well above the critical temperatures predicted for structures considered previously. DFT + U has an especially strong effect on one of the structures considered, enhancing the vHs and flat bands near E_F. Finally, these results provide a basis for understanding the electronic properties observed for nitrogen-doped lutetium hydride.

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Research Organization:: Univ. of Illinois, Chicago, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: NA0003975; AC02-05CH11231

OSTI ID:: 2311890

Alternate ID(s):: OSTI ID: 2473999

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 2 Vol. 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
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Title: Electronic structure of nitrogen-doped lutetium hydrides

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