We study mostly but not limited to inorganic materials using computational science techniques to explain and predict the properties of materials, from atomic structures.

Open Positions: Dynamics, Computational Materials Science, Physics, Chemistry, Metal Oxides
Post-Doc or Ph. D students in computational materials science or related area
Symbolic Regression, high-dimentional data fitting
Recent Publications

"Controlling oxide surface dipole and reactivity with intrinsic nonstoichiometric epitaxial reconstructions", PRB 92, 235431 (2015)

The composition and reconstruction of oxide surfaces can be deterministically controlled via ambient conditions. We demonstrate that such intrinsic alterations can have a crucial effect on the surface dipole and reactivity, even for surfaces with the same crystallographic plane.

"Correlated Visible-Light Absorption and Intrinsic Magnetism of
SrTiO3 Due to Oxygen Deficiency: Bulk or Surface Effect?" Inorg. Chem. 54, 3759 (2015)

Keywords: KIST,

The visible-light absorption and luminescence of wide band gap (3.25 eV) SrTiO3 are wellknown, in many cases, to originate from the existence of natural oxygen deficiency in the material. We found that the oxygen vacancy in bulk SrTiO3 and does not contribute to the sub-band gap photoexcitation or intrinsic magnetism of STO, but neutral oxygen vacancies on surfaces induce magnetic moments.

An ideal polymeric C60coating on a Si electrode for durable Li-ion batteries”, Carbon 77, 1140-1147 (2014)

We characterized the requirements of an ideal carbon coating preventing degradation of silicon anodes of lithium ion batteries.


Roles of oxygen Frenkel pairs in the photoluminescence of, Bi3+-doped Y2O3: Computational predictions and experimental verifications”, Journal of Materials Chemistry C 2, 6017 (2014), Back cover

We revealed the degradation mechanism of photoluminescence from Bi-doped Y2O3 by the oxygen defects, and guided the experiments to improve PL efficiency succesfully.