Open AccessFirst-principles calculation on the formation energies oflithium insertion in In Sb
Author(s) -
Huiying Liu,
Zhufeng Hou,
Zhenye Zhu,
Huang Mei-Chun,
Yong Yang
Publication year - 2003
Publication title -
wuli xuebao
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.