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Program

The 20th Workshop on
First-Principles Computational Materials Physics
 
PROGRAM - DAY1          2022-SEP-01 (Thur.)
9:30-9:50 Registration
9:50-10:00 Opening Remark
Prof. Feng-Chuan Chuang (NSYSU)
Section Chair: Prof. Feng-Chuan Chuang (NSYSU)
Section: Machine learning
10:00-10:40 Dr. Mei-Yin Chou (AS)
*Online talk
Calculating Lattice Thermal Conductivity with Machine-Learning Anharmonic Interaction
10:40-11:00 Dr. Martin Callsen (AS)
An on-the-fly machine learning based force-field approach  for strongly anharmonic materials
Section: Topological materials
11:00-11:15 Mr. Liang-Ying Feng (NSYSU)
*Online talk
Prediction of Topological Dirac Semimetal in Ca- based Zintl Layered Compounds CaM 2 X 2 (M = Zn or Cd; X = N, P, As,Sb, or Bi)
11:15-11:35 Dr. Rovi Angelo B. Villaos (NSYSU)
Quantum spin Hall insulator phases in Zintl single-quintuple-layer AM2X2 (A=Ca, Sr, or Ba; M=Zn or Cd; X=Sb or Bi) compounds
11:35-11:50 Mr. Babu Baijnath Prasad (NTU)
Tunable spin Hall and spin Nernst effects in unconventional chiral fermion semimetals XY (X=Co, Rh; Y=Si, Ge)
12:00-14:00 Lunch (DAY 1)
Section Chair: Prof. Tay-Rong Chang (NCKU)
14:00-14:30 Prof. Chih-Kai Yang  (NCCU)
Some aspects of singlet and triplet superconductivity
14:30-15:00 Prof. Han Hsu (NCU)
*Online talk
Spin transition at ultrahigh pressure of exoplanet interiors
15:00-15:20 Dr. Angus Huang (NTHU)
Threefold Fermions, Weyl Points, and Superconductivity in the Chiral Semiconductor TlCd2Te4
15:20-15:30 Break
Section Chair: Prof. Shi-Hsin Lin (NSYSU)
15:30-16:00 Dr. Hsiao-Yi Chen  (Riken, Japan)
*Online talk
Exciton dynamics and transient behavior from first-principle
16:00-16:15 Mr. Nadaraj Sathish Kumar (CYCU)
Regulating the coordination environment of single-atom catalysts anchored on thiophene linked porphyrin for achieving highly efficient nitrogen reduction reaction
Section: Thermoelectric materials
16:15-16:45 Prof. Te-Hsien Wang (NCHU)
Synergistic effects of low-dimensional electronic structure, electron-phonon coupling, and structural defects in Sb/Bi-doped GeTe leading to ultrahigh ZT=2.7
16:45-17:00 Ms. Ina Marie R. Verzola (NSYSU)
Prediction of van Hove singularities and excellent thermoelectric performance in monolayer rhenium dichalcogenides
17:00-17:15 Ms. Winda Purwitasari (NSYSU)
High thermoelectric performance in 2D technetium dichalcogenides TcX 2  (X = S, Se, or Te)
18:00-20:00 Banquet
 
PROGRAM - DAY2          2022-SEP-02 (Fri.)
9:00-9:30 Registration
Section Chair: Dr. Yang-Hao Chan (AS)
Section: Machine learning
9:30-10:00 Dr. Chun-Wei Pao (AS)
*Online talk
Probing Microstructure of Perovskite Using Machine Learning-Enabled Potentials
Section: 2D materials
10:00-10:30 Prof. Yu-Hui Tang (NCU)
*Online talk
Emergent magnetic-nonmagnetic transition in strain-tuned zigzag-edged PtSe2 nanoribbon
10:30-11:00 Prof. Chi-Cheng Lee (TKU)
First-principles investigations of metallic Si and Ge allotropes for interconnects
11:00-11:20 Dr. Yung-Ting Lee (NYCU)
Structural characterizations of the charge-density-wave material 2H-NbSe2
11:20-11:35 Mr. Sheng-Hsiung Hung (NTHU)
Electric control of valley polarization in monolayer WSe2 by Fe3GeTe2
11:35-11:50 Mr. Yang-Hao Lee (NSYSU)
A first-principles study of the effect of MA ion orientations on bandgap in quasi-2D perovskite (PEA)2(MA)n-1PbnI3n+1
12:00~13:30 Lunch (DAY 2)
Section Chair: Prof. Chi-Cheng Lee (TKU)
13:30-13:50 Dr. Chih-Piao Chuu (TSMC)
*Online talk
Insight into the contact resistance problem of 2DFET by probing the interface properties
13:50-14:10 Dr. Ngoc Thanh Thuy Tran (NCKU)
*Online talk
Fundamental Properties of Adatom-intercalated Layered Graphene-related Systems
14:10-14:40 Prof. Duy Khanh Nguyen  (Thu Dau Mot University, Vietnam )
*Online talk
Essential physical properties of silicene- and germanene-related nanoribbons: A high-performance DFT study
14:40-14:55 Mr. Chi-En Hsu (TKU)
Many-body effects on anisotropic layered compounds and 2D heterostructure.
14:55-15:10 Mr. Raj Kumar Paudel (AS)
Empirical Non-Local Pseudopotential Method for Two-dimensional Materials
15:10-15:20 Closing Remark
Prof. Guang-Yu Guo (NTU)