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
N1 - Publisher Copyright:
© 2023
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 -