The effect of Li doping on superconductivity of SiH4(H2)2 from first-principles calculations

Shuang Zhao; Wei Zeng; Zheng Tang Liu; Qi Jun Liu; Juan Gao; Zhen Jiao

doi:10.1016/j.physc.2023.1354394

The effect of Li doping on superconductivity of SiH₄(H₂)₂ from first-principles calculations

Shuang Zhao
, Wei Zeng
, Zheng Tang Liu
, Qi Jun Liu
, Juan Gao
, Zhen Jiao

Southwest Jiaotong University
Chengdu University of Traditional Chinese Medicine
Northwestern Polytechnical University Xian
Chongqing University

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

From first-principles calculations, we calculated the crystal structure, electronic properties, and phonon properties of SiH₄(H₂)₂ and LiSiH₄(H₂)₂ at 180 GPa, respectively. The electronic properties of SiH₄(H₂)₂ and LiSiH₄(H₂)₂ were studied by analyzing the band structure, density of states (DOS), charge density and Mulliken population. The results show that both substances are metals. However, the lower N(Ef) of SiH₄(H₂)₂ indicates that the Cc structure behaves in a weak metal nature at 180 GPa. Moreover, after Li atom doping, significantly improved the H atoms near the Fermi surface states density (from 0.04 to 0.34 states/eV). And when the pressure reaches 350 GPa, the DOS of H is as high as 1.02 states/eV. This leads to a higher T_c. And the analysis of phonon dispersion and phonon state density (PDOS) shows that the dynamic stability of LiSiH₄(H₂)₂ is better. By comparing the electronic and phonon properties of SiH₄(H₂)₂ and LiSiH₄(H₂)₂, we can find that the superconductivity of SiH₄(H₂)₂ can be improved by doping Li atoms to a certain extent.

Original language	English
Article number	1354394
Journal	Physica C: Superconductivity and its Applications
Volume	615
DOIs	https://doi.org/10.1016/j.physc.2023.1354394
State	Published - 15 Dec 2023
Externally published	Yes

Keywords

Electronic properties
High pressure
Phonons
Superconductivity

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10.1016/j.physc.2023.1354394

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@article{04121f3515a1467db701256360b8c12f,

title = "The effect of Li doping on superconductivity of SiH4(H2)2 from first-principles calculations",

abstract = "From first-principles calculations, we calculated the crystal structure, electronic properties, and phonon properties of SiH4(H2)2 and LiSiH4(H2)2 at 180 GPa, respectively. The electronic properties of SiH4(H2)2 and LiSiH4(H2)2 were studied by analyzing the band structure, density of states (DOS), charge density and Mulliken population. The results show that both substances are metals. However, the lower N(Ef) of SiH4(H2)2 indicates that the Cc structure behaves in a weak metal nature at 180 GPa. Moreover, after Li atom doping, significantly improved the H atoms near the Fermi surface states density (from 0.04 to 0.34 states/eV). And when the pressure reaches 350 GPa, the DOS of H is as high as 1.02 states/eV. This leads to a higher Tc. And the analysis of phonon dispersion and phonon state density (PDOS) shows that the dynamic stability of LiSiH4(H2)2 is better. By comparing the electronic and phonon properties of SiH4(H2)2 and LiSiH4(H2)2, we can find that the superconductivity of SiH4(H2)2 can be improved by doping Li atoms to a certain extent.",

keywords = "Electronic properties, High pressure, Phonons, Superconductivity",

author = "Shuang Zhao and Wei Zeng and Liu, \{Zheng Tang\} and Liu, \{Qi Jun\} and Juan Gao and Zhen Jiao",

note = "Publisher Copyright: {\textcopyright} 2023",

year = "2023",

month = dec,

day = "15",

doi = "10.1016/j.physc.2023.1354394",

language = "英语",

volume = "615",

journal = "Physica C: Superconductivity and its Applications",

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TY - JOUR

T1 - The effect of Li doping on superconductivity of SiH4(H2)2 from first-principles calculations

AU - Zhao, Shuang

AU - Zeng, Wei

AU - Liu, Zheng Tang

AU - Liu, Qi Jun

AU - Gao, Juan

AU - Jiao, Zhen

PY - 2023/12/15

Y1 - 2023/12/15

N2 - From first-principles calculations, we calculated the crystal structure, electronic properties, and phonon properties of SiH4(H2)2 and LiSiH4(H2)2 at 180 GPa, respectively. The electronic properties of SiH4(H2)2 and LiSiH4(H2)2 were studied by analyzing the band structure, density of states (DOS), charge density and Mulliken population. The results show that both substances are metals. However, the lower N(Ef) of SiH4(H2)2 indicates that the Cc structure behaves in a weak metal nature at 180 GPa. Moreover, after Li atom doping, significantly improved the H atoms near the Fermi surface states density (from 0.04 to 0.34 states/eV). And when the pressure reaches 350 GPa, the DOS of H is as high as 1.02 states/eV. This leads to a higher Tc. And the analysis of phonon dispersion and phonon state density (PDOS) shows that the dynamic stability of LiSiH4(H2)2 is better. By comparing the electronic and phonon properties of SiH4(H2)2 and LiSiH4(H2)2, we can find that the superconductivity of SiH4(H2)2 can be improved by doping Li atoms to a certain extent.

AB - From first-principles calculations, we calculated the crystal structure, electronic properties, and phonon properties of SiH4(H2)2 and LiSiH4(H2)2 at 180 GPa, respectively. The electronic properties of SiH4(H2)2 and LiSiH4(H2)2 were studied by analyzing the band structure, density of states (DOS), charge density and Mulliken population. The results show that both substances are metals. However, the lower N(Ef) of SiH4(H2)2 indicates that the Cc structure behaves in a weak metal nature at 180 GPa. Moreover, after Li atom doping, significantly improved the H atoms near the Fermi surface states density (from 0.04 to 0.34 states/eV). And when the pressure reaches 350 GPa, the DOS of H is as high as 1.02 states/eV. This leads to a higher Tc. And the analysis of phonon dispersion and phonon state density (PDOS) shows that the dynamic stability of LiSiH4(H2)2 is better. By comparing the electronic and phonon properties of SiH4(H2)2 and LiSiH4(H2)2, we can find that the superconductivity of SiH4(H2)2 can be improved by doping Li atoms to a certain extent.

KW - Electronic properties

KW - High pressure

KW - Phonons

KW - Superconductivity

UR - https://www.scopus.com/pages/publications/85177991484

U2 - 10.1016/j.physc.2023.1354394

DO - 10.1016/j.physc.2023.1354394

M3 - 文章

AN - SCOPUS:85177991484

SN - 0921-4534

VL - 615

JO - Physica C: Superconductivity and its Applications

JF - Physica C: Superconductivity and its Applications

M1 - 1354394

ER -

The effect of Li doping on superconductivity of SiH₄(H₂)₂ from first-principles calculations

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