The 17th Asian Workshop on

First-Principles Electronic Structure Calculations

Nov. 2 - 5, 2014, Yonsei University, Seoul, Korea

Home  Invited speakers  Program  Venue & Directions  Registration  Abstract submission

Accommodation  VISA  Committees  Sponsors  Contact information  Previous workshops

Participants  Poster presentations  Abstract book  Photo


< List of Poster Presentations (98 presentations)>


            Please check whether your poster is listed here.

            If your poster is not listed here, please email to

            The maximal size of each poster is 100 cm in width and 150 cm in height.

            Each poster board is 120 cm wide and it is 180 cm tall from the floor.


- Monday, Nov. 3, 2014 -


MON-01 Eunjung Ko (Yonsei University)

                Tunneling properties versus electronic structures in Si/SiO2/Si junctions from first principles

MON-02 Satoshi Hagiwara (Tokyo University of Science)

                Positron State at Lithium Adsorbed Al(100) Surface: Two-Component Density Functional Theory

MON-03 Sang-Kon Kim (Hongik University)

                Carbon Nanotube of Electron Beam: Molecular Dynamics Study

MON-04 Han Seul Kim (Korea Advanced Institute of Science and Technology)

                Effect of universal "extended metal" on energy level alignments and charge injection properties in metal-organic interfaces

MON-05 Tatsuya Shishidou (Hiroshima University)

                Efficient mixing scheme for self-consistent all-electron charge density

MON-06 Tatsuya Shishidou (Hiroshima University)

                Electronic structure and phonon modes of SmB6

MON-07 Hosik Lee (Ulsan National Institute of Science and Technology)

                Origin of Poor Cyclability in Li2MnSiO4 from First-Principles Calculations: Layer Exfoliation and Unstable Cycled Structure

MON-08 Kyung-Hwan Jin (Pohang University of Science and Technology)

                Band structure engineering of mixed-dimensional topological insulator heterostructure

MON-09 Yu Kumagai (Tokyo Institute of Technology)

                Electrostatics-based finite-size corrections for first-principles point defect calculations

MON-10 Geun-Myeong Kim (Korea Advanced Institute of Science and Technology)

                The effects of C and F impurities on the Schottky barrier height and effective work function at TiN/HfO2 interface

MON-11 Yoshihiro Ueda (Tokyo University of Science)

                Time-Dependent Density Functional Theory Simulation of Electron Scattering with Nanostructures

MON-12 Ji-Young Noh  (Sookmyung Women's University)

                Native Point Defects and Impurities in Single-layer MoS2

MON-13 Yu-Hui Huang (National Chung Cheng University)

                Quantum Confinement Effect in Armchair Graphene Nanoribbons: Effect of Strain on Band Gap Modulation Studied Using First-Principles Calculations

MON-14 Jinwon Cho (Korea Institute of Science and Technology)

                Importance of Ligand Effect in Enhanced Dehydrogenation of HCOOH on the Bimetallic Pd/Ag Catalyst from First-Principles

MON-15 Hu Sung Kim (Korea Advanced Institute of Science and Technology)

                First-principles calculations of the phonon transport in carbon atomic chains based on atomistic Green's function formalism

MON-16 Darwin Barayang Putungan (National Taiwan University)

                Hydrogen molecule adsorption on Li-decorated, single-layer MoS2 nanosheet for storage applications: First-principles calculations

MON-17 Jejune Park (Kyung Hee University)

                Computational Study on Structural, Electronic, and Vibrational Properties of Two-Dimensional Phosphorene Oxides

MON-18 Yong Youn (Seoul National University)

                Development of an efficient scheme to generate amorphous structures

MON-19 Shih-Yang Lin (National Cheng Kung University)

                Geometric and Electronic Properties of Graphene Oxide with Epoxide-Stripe Structures

MON-20 Kyo-Hoon Ahn (Korea University)

                Dynamical Mean Field Studies of La-doping Effects in Sr2RhO4

MON-21 Chia-Hsiu Hsu (National Sun Yat-Sen University)

                The nontrivial electronic structure of Bi/Sb honeycombs on SiC(0001)

MON-22 Jae-Hyeon Parq (Seoul National University)

                First-principle Calculations of Elastic Properties of CO2 Polymorphs at High Pressure

MON-23 Janghwan Cha (Sejong University)

                First principle study of atomic and electronic properties for bulk and stacked structures of PbVO3

MON-24 Zhi-Quan Huang (National Sun Yat-Sen University)

                Hydrogenated ultra-thin tin films predicted as two-dimensional topological insulators

MON-25 Hyeonwoo Jeon (Sungkyunkwan University)

                Surface Modification of Sr0.75La0.25TiO3 Ultrathin Film under Geometrical Restriction Using GGA-PBE

MON-26 Kyungmee Lee (Hanyang University)

                Magnetic Properties of  3d Transition-Metal Impurities in Aluminum

MON-27 Chunping Hu (Tokyo University of Science)

                Performance of the Casida Ansatz on the TDDFT Calculation of Matrix Elements Between Excited States

MON-28 Jaehoon Kim (Korea Advanced Institute of Science and Technology)

                Recursive polynomial expansion for efficient density matrix computation using line-search

MON-29 Minkyu Park (Korea Research Institute of Standards and Science)

                Lattice Thermal Conductivity Crossover from the Nanowire to Bulk Silicon

MON-30 Tomoya Ono (University of Tsukuba)

                First-Principles Simulation for Oxidation Process of 4H-SiC

MON-31 Jung-Min Hyun (Sookmyung Women's University)

                Density functional theory calculations on adsorption sites and diffusion pathways of In adatom on the In/Si(111) surface

MON-32 Kanghoon Yim (Seoul National University)

                High-throughput Screening for New High- Dielectric Materials Using First-principles Calculation

MON-33 Shigeru Iwase (Osaka University)

                Efficient treatment of the surface Green's function based on real-space finite-difference scheme

MON-34 Imran Khan (Pukyong National University)

               Magnetic anisotropy of C and N doped bulk FeCo: First principles study

MON-35 Jinwoo Park (Sejong University)

                Assessing latest Van der Waals interaction theories for bulk solids with BCC, FCC, and Diamond structures

MON-36 Amol Deshmukh (Academia Sinica)

                Computational study of hydrogen storage using transition metals decorated boron doped Tetrahedral Silsesquioxane Framework

MON-37 Bongwook Chung (Sungkyunkwan University)

                Enhanced Photon Absorption of Titanate Nanosheets

MON-38 Kwan Ho Ko (Korea Advanced Institute of Science and Technology)

                Charge Transport at the Interfaces between Carbon Nanotube and Wetting Metal Leads Mediated via Topological Defects

MON-39 Takao Kotani (Tottori University)

                Quasiparticle self-consistent GW method based on the augmented plane-wave and muffin-tin orbital method

MON-40 Jae-Hyeon Ko (Korea Advanced Institute of Science and Technology)

                First-principles study of surface chemistry on PbS and PbSe colloidal quantum dots for imporving air-stability

MON-41 Joohee Lee (Seoul National University)

                Oxygen Vacancy Calculations of Various Oxide Materials by High-throughput Approach

MON-42 Shen-Lin Chang (National Taiwan Normal University)

                Physical properties of curved zigzag graphene nanoribbons

MON-43 Mancheon Han (Yonsei University)

                Continuous-Time Quantum Monte Carlo implementation of Dynamical Mean Field Theory

MON-44 Yea-Lee Lee (Seoul National University)

                Manifestation of axion electrodynamics through magnetic ordering on edges of topological insulator

MON-45 Hiromu Fujii (Tokyo University of Science)

                Electronic Structure of Graphene Nanomeshs with Triangular Nanoholes

MON-46 Jae Nyeong Kim (Pohang University of Science and Technology)

                First Principle Investigation for Thermoelectric Properties by Mixing Two Thermoelectric Materials: Bi2Te3 & GeTe

MON-47 M. Umar Farooq (Pukyong National University)

                Thickness dependent optical properties of multilayer BN/Graphene/BN

MON-48 Shusuke Kasamatsu (The University of Tokyo)

                Symmetric tensor decomposition-configuration interaction method applied to BeH2

MON-49 Sehoon Oh (Yonsei University)

                Spin-orbit effects in MoS2-WSe2 layered structures


- Tuesday, Nov. 4, 2014 -


TUE-01 Young-Joon Song (Korea University)

              Strong Magnetocrystalline Anisotropy in Insulating Antiferromagnet eg1 KOsO4

TUE-02 Megumi Shimada (Tokyo University of Science)

              DFT Study on Charge-Transfer Excited States by a Perturbative Approach: A Planewave Pseudopotential Implementation

TUE-03 Yoon Su Shim (Korea Advanced Institute of Science and Technology)

              Relaxation effect of Charge Puddle of Graphene on amorphous - SiO2 by depositing HTC self-assembled monolayer: First Principles Study

TUE-04 Seoung-Hun Kang (Kyung Hee University)

              Phase Changes and Metal-Insulator Transitions in Single-Layers of Transition Metal Dichalcogenides

TUE-05 Zhufeng Hou (Tokyo Institute of Technology)

              Effect of Nitrogen Doping on the Migration of Carbon Adatom and Monovacancy in Graphene

TUE-06 Sunghyun Kim (Korea Advanced Intitute  of Science and Technology)

              Finite-size supercell correction scheme for the formation energy of charged defects in silicon nanowires

TUE-07 Shi-Hsin Lin (Academia Sinica)

              Application of Two-dimensional Materials to Hydrogen Evolution Reaction

TUE-08 Cheol-Woon Kim (Kyung Hee University)

              Negative Thermal Expasion Behavior of alpha-, beta- and gamma-Graphyne

TUE-09 Woo Hyun Han (Korea Advanced Institute of Science and Technology)

              The electronic properties of oxygen interstitial defects in amorphous In-Ga-Zn-O semiconductors

TUE-10 Te-Hsien Wang  (National Tsing Hua University)

              First-principles Study on Electronic Structure and Thermoelectric Prpoerties of Bi2Te3/MoS2 Superlattices

TUE-11 Youngjoo Tak (Yonsei University)

              Ab initio thermodynamics of Pt nanoskins on TiN(100) for fuel

TUE-12 Kiyoyuki Terakura (Tokyo Institute of Technology)

              Hydrogen Peroxide Formation at Graphene Edges: New Mechanisms and Active Sites

TUE-13 Arqum Hashmi (Pukyong National University)

              Metal free half metallicity in 2D system: structural and magnetic properties of g-C4N3 on BN

TUE-14 Liu Kai (Korea Institute of Science and Technology)

              Ab-initio Study on the Effects of Oxygen Adatoms on Ge Surfaces

TUE-15 Umit V. Ucak (Korea Advanced Institute of Science and Technology)

              Linear soft damping in Dispersion Correction

TUE-16 Kengo Takashiama (Tokyo University of Science)

              Quantum Transport in Disordered Graphene Nanoribbons with Randomly Distributed Edge Vacancies

TUE-17 Jaehong Park (Korea Institute of Science and Technology)

              Ab-initio Study on the Interface Structure of a-ZnSnO3/a-SiO2

TUE-18 Jiyeon Lee (Hiroshima University)

              Ferroelectricity in Atomically Thin MoS2

TUE-19 Su-Hyun Yoo (Yonsei University)

              Electronic structure and band alignment of zinc nitride, Zn3N2

TUE-20 Christopher Kirkham (Osaka University)

              Effect of SiC Stacking on the Electronic Properties of the SiC/SiO2 Interface

TUE-21 Nayoung Song (Pusan National University)

              Structural phase transition and polarization analysis of ferroelectric phases in AGaO3/AGaO3 cation ordered superlattices

TUE-22 Youngho Kang (Seoul National University)

              Microscopic origin of the persistent photoconductivity in ZnO :  Oxygen vacancy vs. Zinc vacancy

TUE-23 Kanako Yoshizawa (The University of Tokyo)

              Hydrogen state in oxide semiconductors with rutile structure MO2 (M=Si, Ge, Sn, Pb, Ti, Zr, Hf)

TUE-24 Eui-Sup Lee (Korea Advanced Institute of Science and Technology)

              Scanning Seebeck Microscope Simulations Based on the Heat and Electron Transport

TUE-25 Hyo-Sun Jin (Korea University)

              Nature of Relativistic Mott Insulator BaCrO3

TUE-26 Kento Tada (Tokyo University of Science)

              G-mode modulation of graphene by mechanical strain

TUE-27 Junsu Lee (Sejong University)

              First-principles study of the heterostructures consisting of graphene and polyphenylene superhoneycomb network

TUE-28 Liang-Zi Yao (National Sun Yat-Sen University)

              Prediction of Large-Gap Two-Dimensional Topological Insulators Consisting of Hydrogenated Bilayers of Group III Elements with Bi

TUE-29 Myung-Chul Jung (Korea University)

              Electronic, Magnetic, and Phononic Structures of Metallic Cubic Perovskite BaOsO3

TUE-30 Eun-Ha Shin (Sookmyung Women's University)

              Role of O atoms and O2 molecules in robust topological surface state with the pristine and the defected Bi2Se3 (111) surface

TUE-31 Xiaoyan Ren (Zhengzhou University)

              Comparative studies of NO adsorption on different Transition (Nobel) metals (M=Ag, Cu, Au) decorated WO3 (001) Surface

TUE-32 Hanmi Kim (Sungkyunkwan University)

              Reaction Pathway of Methane Dissociation on Ni Surface from First Principles

TUE-33 Hochul Song (Seoul National University)

              Ab-initio calculation on electronic structures of Amorphous InGaZnO-SiO2 Interfaces

TUE-34 Yang-hao Chan (Academia Sinica)

              First-principles study of the Charge Density Wave in TiSe2

TUE-35 Thao Phuong Nguyen (Pohang University of Science and Technology)

              Picene - toward a new air stability p-type semiconductor with high mobility

TUE-36 Hanjin Park (Kyung Hee University)

              First Principle Study on Structural Properties and Phase Transitions of Phase Change Materials

TUE-37 Yoshiyuki Egami (Hokkaido University)

              First-principles study on time-dependent electron-transport properties of molecular junctions

TUE-38 Xiaoping Han (Sungkyunkwan University)

              Key Roles of Oxygen Vacancy and Multivalent Pr in Enhancing Ferromagnetism in Pr-doped CeO2

TUE-39 Tao Hu (Pukyong National University)

              Magnetic and Optical Properties of G-C4N3 Nanotubes: A First-Principles Study

TUE-40 Hyeondeok Shin (Konkuk University)

              Interlayer Binding of Bilayer -graphyne : Quantum Monte Carlo Study

TUE-41 Ngoc Thanh Thuy Tran (National Cheng Kung University)

              Shift-enriched Electronic structures of Bilayer Graphene

TUE-42 Kye Yeop Kim (Seoul National University)

              Charge compensation mechanism on LaMnO3(001) surface

TUE-43 Kyung-Ah Min (Sejong University)

              Ab-initio Study of Ni(111)-MoS2 Interface

TUE-44 Hideki Misawa (The University of Tokyo)

              First-principles study of structures and magnetic anisotropy energy at the interface between Nd2Fe14B main phases and Nd oxides in Nd sintered magnets

TUE-45 Gijae Kang (Seoul National University)

              Influence of Wavefunction Updates in Quasiparticle Band Structure of Titanates

TUE-46 Sungwoo Lee (Seoul National University)

              Controlling Magnetic Properties of Graphene using Iron Dopant Pair: A First-Principles Study

TUE-47 Mitsuaki Kawamura (The University of Tokyo)

              Anisotropic superconducting gaps in YNi2B2C: a first-principles investigation

TUE-48 Jongmin Yun (Yonsei University)

              Surface phase diagram of Sn/Cu(100)

TUE-49 Min-Cheol Kim (Yonsei University)

              Density-Corrected Density Functional Theory: Solving abnormality in Density Functional Theory


Organized by Center for Computational Studies of Advanced Electronic Material Properties,

Korea Institute for Advanced Study (KIAS), Asia Pacific Center for Theoretical Physics (APCTP), 

BK21plus Institute of Physics and Applied Physics, Yonsei University,

Graphene Research Institute, Sejong University. Sponsored by The Korean Physical Society.