Kim Il-sung University

Using density functional theory calculations, we have investigated the structural, energetic, and electronic properties of ternary graphite intercalation compounds (GICs) containin…

cond-mat.mtrl-sci2015★ 19 cited

Electronic structure and photo absorption property of pseudo-cubic perovskites CH $_{3}$ NH $_{3}$ PbX $_{3}$ (X=I, Br) including van der Waals interaction

Chol-Jun Yu, Un-Gi Jong, Mun-Hyok Ri +1

Using density functional theory with the inclusion of van der Waals (vdW) interaction, we have investigated electronic energy bands, density of states, effective masses of charge c…

cond-mat.mtrl-sci2015★ 17 cited

Ab initio investigation of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface: an atomistic insight of bone protection

Mun-Hyok Ri, Chol-Jun Yu, Yong-Man Jang +1

We report a computational study of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface within ab initio density functional theory. The systematic study has b…

First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications

Electronic structure and photo absorption property of pseudo-cubic perovskites CH3​NH3​PbX3​ (X=I, Br) including van der Waals interaction

Ab initio investigation of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface: an atomistic insight of bone protection

Electronic structure and photo absorption property of pseudo-cubic perovskites CH $_{3}$ NH $_{3}$ PbX $_{3}$ (X=I, Br) including van der Waals interaction