Structure, stability, and superconductivity of N-doped lutetium hydrides at kbar pressures

Hilleke, Katerina P.; Wang, Xiaoyu; Luo, Dongbao; Geng, Nisha; Wang, Busheng; Belli, Francesco; Zurek, Eva

doi:10.1103/physrevb.108.014511

Structure, stability, and superconductivity of N-doped lutetium hydrides at kbar pressures

Journal Article · Mon Jul 31 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.108.014511· OSTI ID:2281599

^[1]; Wang, Xiaoyu ^[2]; Luo, Dongbao ^[2]; Geng, Nisha ^[2]; ^[2]; Belli, Francesco ^[2]; ^[2]

State University of New York at Buffalo, NY (United States); University of Illinois Chicago
State University of New York at Buffalo, NY (United States)

Here, the structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride has not been conclusively determined. Herein, density functional theory calculations are performed in an attempt to uncover what it might be. Guided by a range of strategies including crystal structure prediction and modifications of existing structure types, we present an array of Lu-N-H phases that are dynamically stable at experimentally relevant pressures. Although none of the structures found are thermodynamically stable, and none are expected to remain superconducting above ~17 K at 10 kbar, a number of metallic compounds with fcc Lu lattices – as suggested by the experimental X-ray diffraction measurements of the majority phase – are identified. The system whose calculated equation of states matches best with that measured for the majority phase is fluorite-type LuH₂, whose 10 kbar superconducting critical temperature was estimated to be 0.1 K using the Allen-Dynes modified McMillan equation.

View Accepted Manuscript (DOE)

Research Organization:: University of Illinois Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: NA0003975; SC0020340

OSTI ID:: 2281599

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 1 Vol. 108; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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