First-principles calculations on structural stability and electronic properties of nitrogen-doped lutetium hydrides under pressure

Hao, Xiaokuan; Wei, Xudong; Liu, Hanyu; Song, Xiaoxu; Sun, Rongxin; Gao, Guoying; Tian, Yongjun

doi:10.1103/physrevresearch.5.043238

Cited by 4 publications

(1 citation statement)

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“…So far most of the experiments, except [11]. Where some evidences of superconductivity were reported, have failed to reproduce the superconductivity [12][13][14][15][16][17][18] and DFT based calculations [19][20][21][22][23][24][25][26][27] also could not explain the observed superconductivity by using conventional mechanism.…”

Section: Introductionmentioning

confidence: 99%

Novel ground state structures of N-doped LuH₃

Verma,

Mishra,

Modak

2024

J. Phys.: Condens. Matter

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Ab-initio crystal structure searches have played a pivotal role in recent discovery of high-Tc hydride superconductors under high pressure. Using evolutionary crystal searches, we predict novel ground state structures of N-doped LuH3 at ambient conditions. We find an insulating ground state structure for LuN0.125H2.875 (~1.0 wt.% N), contrary to earlier studies where assumed structures were all metallic. This insulating behavior of ground state was found to persist up to ~45 GPa. However our crystal structure search revealed a metallic state for an H-deficient variant of LuN0.125H2.875. We study bonding characteristics of important structures by calculating electronic density of states, electronic-localization functions and Bader charges. Our Bader charge analysis shows that insulators have both H+ and H− ions whereas metals have only H− ions. We find that H+ ions are bonded to N atoms via a very short covalent bond. Thus we identify a clear relationship between formation of N-H bonds and insulating behavior of materials. Besides this, we perform crystal structure searches for three more compositions with higher N-content (> 1.0 wt.%). Analysis of electronic properties shows that the ground states of these compositions are insulator.

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Section: Introductionmentioning

confidence: 99%

Novel ground state structures of N-doped LuH₃

Verma,

Mishra,

Modak

2024

J. Phys.: Condens. Matter

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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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Superconductivity induced by ionized σ-bond at 10 GPa

Liu,

Liu

et al. 2024

Materials Today Physics

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First-principles calculations on structural stability and electronic properties of nitrogen-doped lutetium hydrides under pressure

Cited by 4 publications

References 60 publications

Novel ground state structures of N-doped LuH₃

Novel ground state structures of N-doped LuH₃

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

Superconductivity induced by ionized σ-bond at 10 GPa

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First-principles calculations on structural stability and electronic properties of nitrogen-doped lutetium hydrides under pressure

Cited by 4 publications

References 60 publications

Novel ground state structures of N-doped LuH3

Novel ground state structures of N-doped LuH3

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

Superconductivity induced by ionized σ-bond at 10 GPa

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Product

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Novel ground state structures of N-doped LuH₃

Novel ground state structures of N-doped LuH₃