<i>Ab initio</i>
 study of the structural, vibrational, and optical properties of potential parent structures of nitrogen-doped lutetium hydride

Dangić, Đorđe; Garcia-Goiricelaya, Peio; Fang, Yue-Wen; Ibañez-Azpiroz, Julen; Errea, Ion

doi:10.1103/physrevb.108.064517

Cited by 19 publications

(2 citation statements)

References 48 publications

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“…5 Xingzhou et al also reported that they could not find evidence of a superconducting transition in all phases from temperatures ranging from 1.8 to 300 K. 6 The aforementioned and several other studies have also shown, that the superconductivity properties described by Dasenbrock-Gammon et al 3 cannot be reproduced, hence the original manuscript was retracted. 4,5,7–28 However, the electronic properties of the building blocks of these materials have not been explained or understood. As Xingzhou et al mentioned in their work: “…we identify a notable temperature-induced resistance anomaly of electronic origin in LuH 2± x N y , which is most pronounced in the pink phase and may have been erroneously interpreted as a sign of superconducting transition”.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials

Almeida,

Welch,

North

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials

Almeida,

Welch,

North

et al. 2024

Phys. Chem. Chem. Phys.

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“…Liu et al found LuH 2 to be the most stable lutetium hydride and they conclude that the LuH 2 is the parent structure when lutetium hydrides are doped with Nitrogen. Dangić et al [5] also investigated lutetium hydrides where they investigated Raman spectra, phonon band structures and optical properties. They find that LuH 2 is the only structure that can explain the color change in many experiments and conclude that it is synthesized in most experiments.…”

Section: Introductionmentioning

confidence: 99%

The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high T_c superconductivity

Gubler,

Krummenacher,

Finkler

et al. 2023

New J. Phys.

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This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures the convex hull of the formation enthalpies is constructed. To obtain the correct energetic ordering, the highly accurate RSCAN DFT functional is used in high quality all-electron calculations, eliminating possible pseudopotential errors. In this way, a novel lutetium hydride structure (HLu2) is found that is on the convex hull. An electron phonon analysis however shows that it is not a candidate structure for near ambient superconductivity. Besides this structure, which appears to have been missed in previous searches, possibly due to different DFT methodologies, our results agree closely with the results of previously published structure search efforts. This shows, that the field of crystal structure prediction has matured to a state where independent methodologies produce consistent and reproducible results, underlining the trustworthiness of modern crystal structure predictions. Hence it is quite unlikely that a structure, that would give rise within standard BCS theory to the superconducting properties, claimed to have been observed by Dasenbrock-Gammon et al (2023 Nature 615 244), exists. This solidifies the evidence that structures with high Tc conventional superconductivity, that could give rise to the experimental claims, do not exist in this material.

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Stabilization of High‐Pressure Phase of Face‐Centered Cubic Lutetium Trihydride at Ambient Conditions

Li,

Wang,

et al. 2024

Advanced Science

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Superconductivity at room temperature and near‐ambient pressures is a highly sought‐after phenomenon in physics and materials science. A recent study reported the presence of this phenomenon in N‐doped lutetium hydride [Nature 615, 244 (2023)], however, subsequent experimental and theoretical investigations have yielded inconsistent results. This study undertakes a systematic examination of synthesis methods involving high temperatures and pressures, leading to insights into the impact of the reaction path on the products and the construction of a phase diagram for lutetium hydrides. Notably, the high‐pressure phase of face‐centered cubic LuH3 (fcc‐LuH3) is maintained to ambient conditions through a high‐temperature and high‐pressure method. Based on temperature and anharmonic effects corrections, the lattice dynamic calculations demonstrate the stability of fcc‐LuH3 at ambient conditions. However, no superconductivity is observed above 2 K in resistance and magnetization measurements in fcc‐LuH3 at ambient pressure. This work establishes a comprehensive synthesis approach for lutetium hydrides, thereby enhancing the understanding of the high‐temperature and high‐pressure method employed in hydrides with superconductivity deeply.

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Ab initio study of the structural, vibrational, and optical properties of potential parent structures of nitrogen-doped lutetium hydride

Cited by 19 publications

References 48 publications

Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials

Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials

The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high T_c superconductivity

Stabilization of High‐Pressure Phase of Face‐Centered Cubic Lutetium Trihydride at Ambient Conditions

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Ab initio study of the structural, vibrational, and optical properties of potential parent structures of nitrogen-doped lutetium hydride

Cited by 19 publications

References 48 publications

Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials

Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials

The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high Tc superconductivity

Stabilization of High‐Pressure Phase of Face‐Centered Cubic Lutetium Trihydride at Ambient Conditions

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The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high T_c superconductivity