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

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

doi:10.1103/PhysRevB.108.014511

← Back to search

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

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

DOI 10.1103/PhysRevB.108.014511 · Physical Review B

T1

Active bibliographic source — not scientific approval

Bibliographic access preserves source history; it does not approve extracted materials or validate reported claims. Review warnings on each occurrence separately.

Abstract

The structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride [Nature (London) 615, 244 (2023)] 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.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LuH2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.1	1 GPa	unknown
LuNH Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	17	1 GPa	unknown
LuH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	273	100 GPa	unknown
LuH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	81	300 GPa	unknown
LuH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6.7	150 GPa	unknown
Lu4H23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	71	218 GPa	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	210	160 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	200 GPa	unknown
YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	262	182 GPa	unknown
YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	224	166 GPa	unknown