Predicted structures and superconductivity of LiYHn (n = 5–10) under high pressure
Literature Information
Tao Gao, Shiyin Ma, Xiaoqiu Ye
The structures of LiYHn (n = 5–10) compounds in the pressure range of 0–300 GPa have been extensively explored using the CALYPSO structure prediction method based on the particle swarm optimization algorithm and first-principles calculation. Four stable structures (P21/m LiYH6, C2/c LiYH8, P LiYH9, Rm LiYH10) and three metastable phases (Pnma LiYH6, P LiYH8, Immm LiYH9) were predicted. They all exhibit metallic and superconducting behavior in their respective stable pressure ranges, and the predicted superconducting transition temperature Tc is within 22–109 K when the pressure is greater than 100 GPa. It was found that after doping Li into YHn (n = 6, 9, 10), the H2 units in the system increased, the electron–phonon coupling interaction weakened, and Tc decreased when the structural characteristics, electronic density of states distribution, and superconductivity of LiYHn and YHn (n = 6, 8, 9, 10) were compared. Systems that have a high density of H_s states and a low number of Y_d states at the Fermi level have stronger electron–phonon coupling (EPC) interactions and higher Tc.
Recommended Journals
Related Literature
CoFe2O4 and/or Co3Fe7 loaded porous activated carbon balls as a lightweight microwave absorbent
Liancheng Wang, Ruimin Ding, Yao Xu
DOI: 10.1039/C4CP00647J
Photophoretic separation of single-walled carbon nanotubes: a novel approach to selective chiral sorting
Christopher Woods, Heinrich Hoerber
DOI: 10.1039/C3CP54812K
Identification of the specific, shutter-like conformational reorientation in a chiroptical switching polycarbodiimide by VCD spectroscopy
Christian Merten, Joseph D. DeSousa, Bruce M. Novak
DOI: 10.1039/C4CP01226G
Distinguishing Förster resonance energy transfer and solvent-mediated charge-transfer relaxation dynamics in a zinc(ii) indicator: a femtosecond time-resolved transient absorption spectroscopic study
Kesavapillai Sreenath, Chongyue Yi, Kenneth L. Knappenberger, Jr., Lei Zhu
DOI: 10.1039/C3CP55382E
Permeability improvements of electropolymerized polypyrrole films using dissolvable nano-CaCO3 particle templates
Karine Gorgy, Eleonora-Mihaela Ungureanu, George-Octavian Buica, Michael Holzinger, Serge Cosnier
DOI: 10.1039/C3CP55100H
Large-scale synthesis and formation mechanism study of basic aluminium sulfate microcubic crystals
Yuguo Xia, Bo Chen, Xiuling Jiao, Dairong Chen
DOI: 10.1039/C4CP00090K
Chemical stability and degradation mechanisms of triangular Ag, Ag@Au, and Au nanoprisms
Kee Eun Lee, Amelia V. Hesketh, Timothy L. Kelly
DOI: 10.1039/C4CP00954A
Electrochemistry and structure of the cobalt-free Li1+xMO2 (M = Li, Ni, Mn, Fe) composite cathode
Sujith Kalluri, Vanessa K. Peterson, Shi Xue Dou, Zaiping Guo
DOI: 10.1039/C4CP02864C
Controlled morphology modulation of anodic TiO2 nanotubes via changing the composition of organic electrolytes
Xuemin Li, Xuehua Zhang, Zishen Guan, Tao He
DOI: 10.1039/C4CP00816B
Plasmon spectroscopy of small indium–silver clusters: monitoring the indium shell oxidation
Emmanuel Cottancin, Cyril Langlois, Jean Lermé, Michel Broyer, Marie-Ange Lebeault, Michel Pellarin
DOI: 10.1039/C3CP55135K
You might also like
What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?
When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...
Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?
4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...
How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?
Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...
What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?
5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...
How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?
Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...
What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?
4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...
How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?
Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...
What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?
6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...
Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?
(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...
What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?
7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure](https://static.chemtradehub.com/structs/564/564-94-3-e746.webp)