01. Theoretical study on the electron mobility in c-IGZO
(Youngho Kang)
02. The electronic and structural properties of Si/SiO2 core-shell nanowires
(Sunghyun Kim)
03. Hybrid functional study on the ground state properties of titanates
(Bora Lee)
04 . On the Origin of Ferroelectricity in Orthorhombic DyMnO3 Having a Cycloidal
Spin structure
(Jung-Hoon Lee)
05. Effects of pressure and temperature on various zinc tin oxide phases using ab-initio thermodynamics
(Joohwi Lee)
06. Automation of ab initio calculation for materials map; application to band gap and permittivity
(Kanghoon Yim, Yong Youn)
07. Dielectric Response and Capacitance of Nanosized Capacitors
(Seungwu Han)
08. Peierls instability of 1D Ga chains on the semipolar GaN (101 ̅1 ̅) surface and period-quadrupling modulation
(Jung-Min Hyun)
09. Migration pathway and barrier for B diffusion at the interface between Si and SiO2
(Geun-Myeong Kim)
10. Atomic and electronic structure of Mg-doped ternary nitride semiconductors
(Ji-Sang Park)
11. First-principles study on intrinsic point defects in hematite (α-Fe2O3)
(Joohee Lee)
12. Schottky barrier height and effective work function in Ni/oxide interface: a density-functional study
(Hyeon-Kyun Noh)
13. Influence of exchange-correlation functionals on atomic structure of disordered system of Ge2Sb2Te5
(Kye Yeop Kim)
14. Recurlsive polynomial expansion for efficient density matrix computation using line-search of specially designed 5th order polynomials
(Jaehoon Kim)
15. Adsorption, dissociation and diffusion properties of nitrogen in bcc Fe: First principle calculation
(Sang Chul Yeo)
16. Thickness-dependent structural properties of epitaxial SrRuO3 thin film on SrTiO3 substrates
(Yoonsoo Jung)
17. First principles calculations on the effect of doping on the structural stability of Zirconia
(Myung Shin Ryu)
18. Pressure-induced changes in local electronic structure of SiO2 and MgSiO3 polymorphs: Insight from ab initio calculations of O K-edge energy-loss near-edge structure (ELNES) spectroscopy
(Yoo Soo Yi)
19. Computational study of the punctured carbon nanotube channel of field effect transistor
(Chang-Sun LEE)
20. Quartic-scaling analytical derivatives of doubly hybrid XYGJ-OS functional: Theory and applications
(Hyunjun Ji)
21. Computational Study on the Electronic Transport Properties of carbon nano foams
(Sora Park)
22. Ab initio Study of H2S Sensing Mechanism of Carbon Nanotube-based Sensors
(Hyung-June Lee)
23. Interlayer interaction effect on the structural, electronic, and thermal properties of layered MS2 (M=Mo, W) structures and their application
(Seoung-Hun Kang)
24. Atomistic Structures of Self-assembled One-Dimensional Metal-Molecule Hybrid Chains on Ag (111) Surface
(Bon-Gil Koo)
25. First-Principles THz Absorption Calculation of 2,2’-Bithiophene
(Jongtaek Kim)
26. First principle study of work functions of molecular doped grapheme
(Jae Won Yang)
27. Catalytic activity of core-shell nanocluster based on platinum in PEMFC: all-electron DFT study
(Jungho Shin)
28. Correlation-Induced Non-Stoner type Metallic Ferromagnetism of One-Dimensional Transition Metal Monomer Chains
(Hanhim Kang)
29. Recent Result about Pressure Effects on Charge Density Waves of SmNiC2
(Jae Nyeong Kim)
30. Electronic structures and orbital-selective charge transfer at oxygen-deficient LaAlO3/SrTiO3(001) interfaces
(P. V. Ong)
31. Giant perpendicular magnetocrystalline anisotropies and low magnetic moments of 4d and 5d overlayers on bcc-Fe(001) surface
(D. Odkhuu)
32. A first-principles study of magnetic structures and electronic properties of FeSO4F and LiFeSO4F
(T. Tsevelmaa)
33. p-type doping in SrTiO3: First-principles calculations
(Hyeonwoo Jeon)
34. First-principles study on faceting of MgO(111) for CO2 stabilization
(Rizcky Tamarany)
35. First-principles study on the oxygen vacancy in In2O3 and SnO2
(Sang Ho Jeon)
36. First-principles study of topological surface states of Sb (111) surface with magnetic impurities
(Jinhee Han)
37. Ab initio study on d-orbital characters of the Fe magnetic moment in BaFe2As2
(Hyungju OH)
38. Electronic properties of bulk and nano-structures of TiS2 and ZrS2
(Min-Kook Kim)
39. First-principles study of Pt-induced wire-like nanostructures on the Si(110) surface
(Sehoon Oh)
40. Ab initio study of atomic and electronic structure in graphene on ZrO2 (111) surface under pressure
(Jung Suk Goh)
41. Time-dependent density functional theory study on a fumaronitrile-based ambipolar polymer semiconductor
(Eunhwan Jung)
42. Magnetic properties and binding of transition metal atoms on N-doped grapheme
(Heechae Choi)
43. Functionalization effect on Pt/CNT composite catalyst: A first principles study
(Byung-Hyun Kim)
44. Theory of nanoscale friction in solid/graphene contact
(Jae-Hyeon Ko)
45. First-principles study of aromatic N2 doping in hydrazine-treated reduced
graphene oxide
(Eui-Sup Lee)