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Group members

Theoretical Materials and Chemistry


53) M. Choi, Heechae Choi, J. Ahn, and Y. T. Kim, “Interface-Driven Phase Transition of Phase-Change Material” Cryst. Growth. Des. 2019, Accepted.

52) H. Han, J. Woo, Y.-R. Hong, S. Mhin, K. M. Kim, J. Kwon, Heechae Choi* (Corresponding), Y.-C. Chung, T. Song, “Electronically Double‐Layered Metal Boride Hollow Nanoprism as an Excellent and Robust Water Oxidation Electrocatalysts” Adv. Energy Mater. 2019, 1803799 (Front Cover)

51) R. C. Pawar, S. Kang, H. Han, Heechae Choi, C. S. Lee, Catal. Sci. Technol. 2019, 9, 1004.

50) Jennifer Leduc, Yakup Goenuellue, Pedram Ghamgosar, Shujie You, Johanne Mouzon, Heechae Choi, Alberto Vomiero, Matthias Grosch, and Sanjay Mathur, “Electronically-Coupled Phase Boundaries in α‑Fe2O3/Fe3O4 Nanocomposite Photoanodes for Enhanced Water Oxidation”, ACS Appl. Nano Mater. 2019, 2019, 2, 334-342.

49) Y.-R. Hong, S. Mhin, K. M. Kim, W.-S. Han, Heechae Choi, G. Ali, K. Y. Chung, H. J. Lee, S.-I Moon, S. Dutta, S. Sun, Y.-G. Jung, T. Song, H. Han, “Electrochemically activated cobalt nickel sulfide for an efficient oxygen evolution reaction: partial amorphization and phase control”, J. Mater. Chem. A, 2019, 7, 3592-3602 (Inside Cover Article)

47) H. Han, K.M. Kim, Heechae Choi*(Corresponding), et al., “Parallelized Reaction Pathway and Stronger Internal Band Bending by Partial Oxidation of Metal Sulfide–Graphene Composites: Important Factors of Synergistic Oxygen Evolution Reaction Enhancement”, ACS Catal. 2018, 8, 4091.

46) Hyunjung Park, Jiseok Kwon, Heechae Choi, Donghyeok Shin, Taeseup Song, “Unusual Na+ Ion Intercalation/Deintercalation in Metal-Rich Cu1.8S for Na-Ion Batteries”, ACS Nano 2018, 12, 2827.

45) Heechae Choi, Seong-I Moon, Taeseup Song, Seungchul Kim,”Hydrogen-free defects in hydrogenated black TiO2Phys. Chem. Chem. Phys. 2018, 20, 19871.

44) Sovann Khan+, Heechae Choi+, Seung Yong Lee, Odireleng Martin Ntwaeaborwa, Seungchul Kim, and So-Hye Cho, “Unexpected roles of interstitially doped lithium in blue and green light emitting Y2O3:Bi3+: Combined experimental and computational study, Inorg. Chem. (2017) Accepted. (+: Co-first author)

43) Minho Choi+, Heechae Choi+, Kwang-Ryeol Lee, Seungchul Kim, Yong Tae Kim, Jinho Ahn, “Effects of Y dopant on lattice distortion and electrical properties of In3SbTe2 phase-change material”, Phys. Status Solidi Rapid Res. Lett. (2017), Accepted. (+: Co-first author)

42) Haneol Cho, Hyunsu Son, Donghun Kim, Minho Lee, Samuel Boateng, Hyuksu Han, Kang Min Kim, Seungchul Kim, Heechae Choi*(Corresponding), Taeseup Song, Kyu Hwan Lee, “Impact of Mg-doping site control in the performance of Li4Ti5O12 Li-ion battery anode: First-principles predictions and experimental verifications”J. Phys. Chem. C, 121 (2017) 144207.

41) Heechae Choi, Sovann Khan, Junghyun Choi, Duong T. T. Dinh, Seung Yong Lee, Ungyu Paik, So Hye Cho, Seungchul Kim, “Synergetic control of band gap and structural transformation for optimizing TiO2 photocatalysts”App. Catal. B: Environ., 210 (2017) 513.

40) Sovann Khan, Haneol Cho, Donghun Kim, Sang Soo Han, Kyu Hwan Lee, So Hye Cho, Taeseup Song, Heechae Choi*(Corresponding), “Defect engineering toward strong photocatalysis of Nb-doped anatase TiO2: Computational predictions and experimental verifications”, Appl. Catal. B: Environ. 206 (2017) 520.

39) H. Han, K. M. Kim, C.-W. Lee, Caroline S. Lee, R. Pawar, J. L. Jones, Y.-R. Hong, J.-H. Ryu, T. Song, S. H. Kang, Heechae Choi, and S. Mhin, Phys. Chem. Chem. Phys. (2017) Accepted.

38) Hyunjung Park, Heechae Choi, Taeseup Song, and Ungyu Paik, “Microstructural control of new intercalation layered titanoniobates with large and reversible d-spacing for easy Na+ ion uptake” Science Advances, 3 (2017), e1700509.

37) Young-Woo Lee, Byung-Sung Kim, John Hong, Heechae Choi, Hyun-Sik Jang, Bo Hou,Sangyeon Pak, Juwon Lee, Sang-Hyo Lee, Stephen M. Morris, Dongmok Whang, Jin-Pyo Hong,“Hierarchically assembled tubular shell-core-shell heterostructure of hybrid transition metal chalcogenides for high-performance supercapacitors with ultrahigh cyclability” Nano Energy 37 (2017) 15.

36) Donghun Kim, Byung Chul Yeo, Dongbin Shin, Heechae Choi, Seungchul Kim, Noejung Park, Sang Soo Han, “Dissimilar anisotropy of electron versus hole bulk transport in anatase TiO2: Implications for photocatalysis” Phys. Rev. B, 95 (2017) 045209.

35) Heechae Choi, Dongbin Shin, Byung Chul Yeo, Taeseup Song, Sang Soo Han, Noejung Park, Seungchul Kim, “Simultaneously controllable doping sites and the activity of a W-N codoped TiO2 photocatalyst”, ACS Catal., 6 (2016) 2745.

34) Jangyup Son, Minkyoung Choi, Heechae Choi, et al. “Structural evolution of graphene in air at the electrical breakdown limit” Carbon, 99 (2016) 466.

33) Heechae Choi, Jin Dong Song, Kwang-Ryeol Lee, and Seungchul Kim, “Correlated Visible-Light Absorption and Intrinsic Magnetism of SrTiO3 Due to Oxygen Deficiency: Bulk or Surface Effect?” Inorg. Chem., 54 (2015) 3759.

32) Minho Choi, Heechae Choi, Seungchul Kim, Jinho Ahn, and Yong Tae Kim et al. “Lattice Distortions of Bi-doped In3SbTe2” Sci. Rep., 5 (2015) 12867.

31) Minyeong Je, Heechae Choi, Yubin Hwang, Kyung-Han Yun, and Yong-Chae Chung, “Surface structure effect on the magnetic anisotropy of Co/Pd(001) thin film: A first principles study”, Thin Solid Films, 589 (2015) 252.

30) Heechae Choi, So-Hye Cho, Sovann Khan, Kwang-Ryeol Lee, and Seungchul Kim, “Roles of an oxygen Frenkel pair in the photoluminescence of Bi3+ -doped Y2O3: computational predictions and experimental verifications” J. Mater. Chem. C, 2 (2014) 5017.(Cover Paper)

29) Heechae Choi, Minho Lee, Seungchul Kim, Kwang-Ryeol Lee, and Yong-Chae Chung, “Detecting gas molecules via magnetization” Dalton Trans., 43 (2014) 13070. 

28) Heechae Choi, “Magnetic Properties of Strained L10-orderd FePt and CoPt” Appl. Sci. Convergence Technol., 5 (2014) 273.

27) T. Song, Heechae Choi, et al. “TiO2 Nanotubes Branched on Carbon Nanofiber Nanostructure as an Anode for High Energy and Power Lithium Ion Batteries” Nano Research, 7 (2014) 1.

26) M. Choi, J. Son, Heechae Choi, et al. “In-situ Raman spectroscopy of current-carrying graphene microbridge” J. Raman. Spectrosc. 45 (2014) 168.

25) Sangho Lee, Minho Lee, Heechae Choi, Dong Su Yoo, and Yong-Chae chung “Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage”, Intl. J. Hydrogen Energ., 38 (2013) 4611.

24) Minho Lee, Heechae Choi, and Yong-Chae chung “Ferroelectric control of magnetic anisotropy of FePt/BaTiO3 magnetoelectric heterojunction: A density functional theory study”, J. Appl. Phys, 113 (2013) 17C729.

23) Heechae Choi, Eung-Kwan Lee, Sung Beom Cho, and Yong-Chae Chung, “Effects of uniaxial strains on the magnetic properties and the electronic structures of Fe/graphene system: An ab initio study, J. Appl. Phys., 111 (2012) 07C306.

22) Heechae Choi, Minho Lee, Dong Su Yoo, and Yong-Chae Chung, “First-principles study on the atomic and electronic structures of graphene-protected magnetic Fe/Ni(111) thin film”, Curr. Appl. Phys (2012).

21) Yubin Hwang, Eung-Kwan Lee, Heechae Choi, Kyung-Han Yun, Minho Lee, Yong-Chae Chung, “Atomic Behavior of Carbon Atoms on a Si Removed 3C-SiC (111) Surface During the Early Stage of Epitaxial Graphene Growth”, J. Appl. Phys.,111 (2012) 104324.

20) Sangho Lee, Heechae Choi, and Yong-Chae Chung, "Effects of biaxial strains on the magnetic properties of Co-graphene heterojunctions" J. Appl. Phys.,111 (2012) 113922.

19) Minho Lee, Heechae Choi, Dong Su Yoo, and Yong-Chae Chung, “Magnetic Properties of Iron on Strained Graphene: Density Functional Theory Study”, Jpn. J. Appl. Phys., 51 (2012) 06FD13.

18) Taeseup Song, Huanyu Cheng, Heechae Choi, Hyungkyu Han, Dong Hyun Lee, MoonSeok Kwon, Jae-Man Choi, Seok Gwang Doo, Hyuk Chang, Jianliang Xiao, Yonggang Huang, Won Il Park, Dong Su Yoo, Yong-Chae Chung, Hansu Kim, John A. Rogers and Ungyu Paik, “Si/Ge Double-Layered Nanotube Array as a Lithium Ion Battery Anode” ACS Nano, 6 (2012) 303.

17) Heechae Choi, Eung-Kwan Lee, Sung Beom Cho, and Yong-Chae Chung, “Interface-dependent spin-reorientation energy barrier in Fe/MgO(001) Thin Film”, IEEE Electron Device Lett., 32 (2011) 1287.

16) Heechae Choi, Yubin Hwang, Eung-Kwan Lee, and Yong-Chae Chung, “Interface Dependent Magnetic Anisotropy of Fe/BaTiO3: First-principles Study”, J. Appl. Phys. 109 (2011) 07D909.

15) Heechae Choi, Geunsup Yoon, and Yong-Chae Chung, “Atomic-scale Investigation on the Ti/Fe(001) Interface Structure: Molecular Dynamics Simulations and Ab Initio Calculations”, Jpn. J. Appl. Phys., 50 (2011) 01BE07.

14) Heechae Choi, Geunsup, Yoon, and Yong-Chae Chung, “Electronic structures and magnetism of Al/Fe(001) thin-film systems: First-principles calculations”, Jpn, J. Appl. Phys., 50 (2011) 01BF03.

13) Heechae Choi and Yong-Chae Chung, “Magnetic Anisotropy Variation of Fe Single Atom on Ti/Al(001) Surface by the Change of Ti-Al Surface Phase”, J. Nanosci. Nanotech., 11 (2011) 6364.

12) Heechae Choi, Eung-Kwan Lee, Yubin Hwang, and Yong-Chae Chung, “Surface diffusion coefficient determination by uniaxial tensile stress in Pb/Cu(111) surface systems”, Current Appl. Phys.11 (2011) S400.

11) Eung-Kwan Lee, Heechae Choi, Yubin Hwang, and Yong-Chae Chung, “Surface structures and magnetic anisotropies of a Fe/Pt (001) surface: An ab initio study”, J. Appl. Phys. 109 (2011) 07B764.

10) Eung-Kwan Lee, Heechae Choi, and Yong-Chae Chung, “Stress-Induced Wurtzite to Hexagonal Phase Transformation in Zinc Oxide Nanowires”, J. Nanosci. Nanotech., 11 (2011) 10595.

9) Soon-Gun Lee, Heechae Choi, and Yong-Chae Chung, “Film growth chracterization of Fe and Cu on Cu(111) surface in the early stage of the deposition process: a molecular dynamics simulation”, Current Appl. Phys. 11 (2011) S65.

8) Hayan Park, Heechae Choi, Hong-Lae Park, and Yong-Chae Chung, “Electron Accumulation in LaAlO3/SrTiO3 Interfaces by the Broken Symmetry of Crystal Field”, Jpn. J. Appl. Phys. 50 (2011) 10PF03.

7) Kyung-Han Yun, Eung-Kwan Lee, Heechae Choi, and Yong-Chae Chung, “Atomic-Scale Simulations of Early Stage of Oxidation of Vicinal Si(001) Surfaces Using a Reactive ForceField Potential”, Jpn. J. Appl. Phys. 50 (2011) 10PF01.

6) Heechae Choi and Yong-Chae Chung, “The role of structural variations in the magnetism of Fe/Cu(111): First-principles calculations”, Comput. Mater. Sci., 49, (2010) S291.

5) Heechae Choi and Yong-Chae Chung, “Shape-Dependent Magnetic Moment and Formation Energy of Fe Heterostructures on Cu(111): An Ab initio Study”, Jpn. J. Appl. Phys., 49 (2010) 06GH14.

4) Heechae Choi and Yong-Chae Chung, “Atomic structures and behaviors of a fcc Cu(111) surface with submonolayer Pb coverage”, Comput. Mater. Sci. 47 (2010) 693.

3) Eung-Kwan Lee, Heechae Choi, Soon-Gun Lee, and Yong-Chae Chung, 'Energetics of Pb heterostructures formation on the Cu(111) in the early stage of the deposition process', J. Appl. Phys., 107 (2010) 114315.

2) Heechae Choi, Chiho Kim, and Yong-Chae Chung, “Effect of nucleated Cu phase on magnetic properties and electronic structures in bcc Fe: Ab initio study”, J. Appl. Phys. 106 (2009) 083910.

1) Heechae Choi, Sung Chul Yi, and Yong-Chae Chung, “Electronic structures and atomic surface diffusion in Cr/Fe(001) and Fe/Cr(001) systems: First-principles study”, J. Appl. Phys. 47 (2008) 5076.