Institute for Computational Science and Technology

most citedDefect chemistry in layered transition-metal oxides from screened hybrid density functional calculations

128 citations

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cond-mat.mtrl-sci2014★ 6 cited

The role of native defects in the transport of charge and mass and the decomposition of Li $_{4}$ BN $_{3}$ H $_{10}$

Khang Hoang, Anderson Janotti, Chris G. Van de Walle

Li $_{4}$ BN $_{3}$ H $_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conducti…

cond-mat.mtrl-sci2014★ 85 cited

Understanding the electronic and ionic conduction and lithium over-stoichiometry in LiMn $_{2}$ O $_{4}$ spinel

Khang Hoang

We report a first-principles study of defect thermodynamics and transport in spinel-type lithium manganese oxide LiMn $_{2}$ O $_{4}$ , an important lithium-ion battery electrode material,…

cond-mat.mtrl-sci2014★ 128 cited

Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations

Khang Hoang, Michelle D. Johannes

We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO $_{2}$ (M=Co, Ni), using densit…

The role of native defects in the transport of charge and mass and the decomposition of Li4​BN3​H10​

Understanding the electronic and ionic conduction and lithium over-stoichiometry in LiMn2​O4​ spinel

Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations

The role of native defects in the transport of charge and mass and the decomposition of Li $_{4}$ BN $_{3}$ H $_{10}$

Understanding the electronic and ionic conduction and lithium over-stoichiometry in LiMn $_{2}$ O $_{4}$ spinel