First-principles calculation on the formation energies oflithium insertion in In Sb | Zendy

Huiying Liu | Zendy; Zhufeng Hou | Zendy; Zhu Zi-Zhong | Zendy; Meichun Huang | Zendy; Yong Yang | Zendy

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First-principles calculation on the formation energies oflithium insertion in In Sb

Author(s) -

Huiying Liu,

Zhufeng Hou,

Zhu Zi-Zhong,

Meichun Huang,

Yong Yang

Publication year - 2003

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.52.1732

Subject(s) - density functional theory , anode , materials science , lithium atom , lithium (medication) , intercalation (chemistry) , ab initio , electronic structure , atom (system on chip) , local density approximation , atomic physics , electron , electronic band structure , molecular physics , condensed matter physics , computational chemistry , ion , chemistry , physics , electrode , ionization , inorganic chemistry , medicine , organic chemistry , computer science , embedded system , endocrinology , quantum mechanics

InSb as an anode material in lithium batteries has attracted considerable attention in recent investigations. An ab initio method with norm-conserving non-local pseudopotentials based on the local density functional theory has been used to investigate the non-carbon-bearing anode material InSb for lithium batteries. The formation energies of lithium intercalation and their electronic structures have been calculated. The changes of volume, band structures, electronic density of states and charge density contour plots for lithium intercalation in InSb are also discussed. We found that the formation energies of Li insertion in InSb are all about 2.2 eV per Li atom.

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