제12회 고등과학원전자구조계산학회June 16-17, 2016 |
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POSTER
1. CO 산화반응 과정에서 일어나는 Pd-core@Au-shell 나노입자의 구조 변화
(Hyesung An)
2. First-Principles Calculations on van der Waals Interaction in Ga Chalchogenides
(Sun-Kyung Cha)
3. Effect of doping and defect on the electrical conductivity of Li4Ti5O12 anode: First-principles study
(Haneol Cho)
4. Quantum conductance of gate-defined 1D graphene channel
(Ji-Hae Choi)
5. Electronic structure of the phase boundary between 1T and 2H phases of monolayer MoS2: first-principles
(Min Choi)
6. Ab-initio Study for Wide Range of Light Absorption of Titanate Nanosheets
(Bongwook Chung)
7. The electronic structure of undercoordinated cation defects in amorphous oxide semiconductors
(Woo Hyun Han)
8. Stability of carbyne: quantum Monte Carlo study
(Iue Gyun Hong)
9. Direct theoretical evidence for weaker correlations in election-doped and Hg-based hole-doped cuprates
(Seung Woo Jang)
10. First-principles study of ferromagnetism at LaNiO3/CaMnO3 interface
(Minyong Jeong)
11. Neural network MD interatomic potential development for Si oxidation process simulation
(Wonseok Jeong)
12. Theoretical study on the hydrogen storage mechanism of the Mg(NH2)2 and LiH system
(Jong Hyun Jung)
13. First principles study on charge trap states in amorphous Si3N4-x
(Gijae Kang)
14. Exact Thermal Transport Properties of Gray-Arsenic using Electon-Phonon Coupling
(Seoung-Hun Kang)
15. The effect of Si impurities on the effective work function at TiN/t-HfO2 interface
(Geun-Myeong Kim)
16. Application of the machine learning algorithm to electronic structure calculations: A test case of B/N-doped graphene
(Hu Sung Kim)
17. Atomic self-interaction correction calculations of transition metal dichalcogenides multilayers and heterostructures
(Hyo Seok Kim)
18. Features of local exact exchange functional in hybrid functionals for excited state calculation with time-dependent density functional theory
(Jaewook Kim)
19. Theoretical study of hydrogen evolution reaction on sulfur vacancy of MoS2
(Kye yeop Kim)
20. Engineering Super-Low Work Function of MoTe2 and WTe2
(Sol Kim)
21. Origin of the Metal-Insulator Transition of Indium Atom Wires on Si(111)
(Sun-Woo Kim)
22. Magnetic force theorem within LCPAO basis method and its application to transition metal monoxides
(Taekjung Kim)
23. Length Scaling of Metal-Graphene Contact Resistance: An ab inito study
(Kwan Ho Ko)
24. Cu3M Catalysts for CO2 Reduction Reaction (M = 3d transition metals)
(Jeong An Kwon)
25. Small Bipolaron Induced by Substitutional Hydrogen in Rutile TiO2
(Dongheon Lee)
26. First-Principles Calculation of Schottky-Barrier Height of the Nanostructured Silicide-Si Junction
(Jaehyun Lee)
27. Screening of Anion Vacancy Sites in Two-Dimensional Metal Dichalcogenides for Hydrogen Evolution Reaction Catalyst
(Joohee Lee)
28. Simulating Li diffusion in amorphous Al2O3 using neural network potential
(Kyuhyun Lee)
29. Effect of Band Alignments on Thermoelectric Properties of Telluride Composites: Theoretical and Experimental Study
(Min Ho Lee)
30. Predicting Thermoelectric Properties of Bi-Te-Se Compounds: First-Principles Study
(Byungki Ryu)
31. High-throughput Ab initio Calculation for Screening Non-oxide High-k Materials
(Miso Lee)
32. Ab initio study on the electronic properties of two-dimensional puckered group-V nanostructure
(Sang-Hoon Lee)
33. Electron - Phonon Interaction of Phosphorene and Phosphorene Oxide
(Seungjun Lee)
34. Li adsorption on GaSe Single tetralayer
(Sujin Lee)
35. First Principle Study of Structure and Electronic Properties with Tensile Stressed GeTe
(Hanjin Park)
36. Piezoelectricity in Transition Metal Dichacogenides Van der Walls Heterostructures
(Jaeyoung Park)
37. Controlling CO2 capturing on Sc-porphyrin-like graphene with mechanical strain
(Sungjin Park)
38. Ge/Sn core-shell nanowires with direct band gaps: A first-principles study
(Elisabeth Pratidhina)
39. Quasiparticle self-consistent GW calculation of Sr2RuO4 and SrRuO3
(Siheon Ryee)
40. Developments of electronic structure calculation program ‘ACE-Molecule’ : Implementations of supersampling method and geometry optimization
(Seongok Ryu)
41. DFT+DMFT study of LaTiO3/LaAlO3 superlattice
(Jae-Hoon Sim)
42. First-principles study on phase change materials Ge2Sb2Te5 and GeSb4Te7
(Hosin Song)
43. Chern to Mott insulating transition in 2D Ising Ferromagnetic BaFe2(PO4)2
(Young-Joon Song)
44. Tuning topological edge states by strain in 1T’-MoX2 nanoribbons (X=S, Se, Te)
(Ha-Jun Sung)
45. 압력에 의한 결정질 및 비정질 SiO2와 MgSiO3의 전자구조 변화: 양자계산을 이용한 O K-edge X-ray Raman scattering 스펙트럼의 이론적 연구
(Yoosoo Yi)
46. Automatization of Doping Property Calculation for Doped-ZnO
(Kanghoon Yim)
47. Magnetic anisotropy and exchange coupling parameter calculation of the transition metal monoxides in non-collinear magnets
(Hongkee Yoon)
48. A Density Functional Theory Study of Paramagnetic Mott Insulator MnO
(Sangmoon Yoon)
49. Catalytic Efficiency and Coke Inhibition of Ni3M(111) (M = Rh, Ru) Alloy Catalysts in Steam Reforming of Methane: A DFT study
(Yeongpil Yoon)
50. Control of molecular orientation in vapor-deposited organic layers and its effect on charge carrier mobility: computational study
(Yong Youn)
51. First-Principles Study of Divacancy Complexes in Graphene
(Na-Young Kim)
52. Single molecule dissociations from a NO-CoTPP and axial coordinations and electronic structures of diatomic NO, CO, and O2 molecules adsorbed onto CoTPP on Au(111), Ag(111) and Cu(111)
(Yunhee Chang)
53. Direct band gap carbon allotropes with efficient optical transition via first-principles materials design
(Sunghyun Kim)