S-Space College of Engineering/Engineering Practice School (공과대학/대학원) Dept. of Material Science and Engineering (재료공학부) Theses (Master's Degree_재료공학부)
Construction of material database through automation of first-principles calculation
제일원리계산 자동화를 통한 데이터 베이스 구축
- Issue Date
- 서울대학교 대학원
- 학위논문(석사)--서울대학교 대학원 :공과대학 재료공학부,2020. 2. 한승우.
- Recently, the importance of open source database is increasing as a new methodology for material discovery. We introduced material database using automation code AMP2 that provides sophisticated and reliable calculation results for the band structure, band gap, eﬀective mass, density of states and dielectric constant. Although there are several databases that provide theoretical properties for most inorganic materials present in ICSD, our database has an advantage on diverse material systems and providing effective mass of hole and electron, dielectric constant and HSE band gap energy that require large computational power. We find the workflow that can give consistence results and provide material database to the public to get the active feedback from the users. This material database would be utilized for material discovery and providing reliable data sets for prediction of material properties.