Computational Materials Science Seminars
- 3rd "Computational Materials Science Seminar"(finished successfully)
- DATE/TIME: Aug. 7th, 2015 / 14:00-15:00
- PLACE: CMSI office in Kobe, R501(in the building of RIKEN, AICS)
- SPEAKER: Myung Joon Han, Assist. Prof. Department of Physics, KAIST
- TITLE: First-principles study of large spin-orbit coupling transition-metal compounds: electronic structure and new possibilities
- SUMMARY: Recently Sr2IrO4 has attracted considerable attention due to the intriguing interplay between spin and orbital degrees of freedom, and its manifestation in the material characteristics. Along this line I will present our recent progress on the iridium oxide and other related compounds based on 4d-/-5d- transition metals. The first example is Rh-doped iridate, Sr2Ir1-xRhxO4, for which the doping dependent metal-insulator transition (MIT) has been reported experimentally and the controversial discussion developed regarding the origin of this transition [1]. We tried to suggest a new picture for understanding the MIT. The second is the artificially-structured iridate superlattice, SrIrO3/SrTiO3. The electronic structure change caused by the interface and the strain was examined in detail and compared with the optical spectra [2]. Finally, I will introduce a fairly different family of compounds, GaT4X8 (T=Nb, Mo, Ta, and X=Se,Te). Interesting similarities with Sr2IrO4 suggests a new possibility for the novel ground states in this series of compounds [3].
[1] Chakara, et al., (submitted)
[2] K. -H. Kim, H. -S. Kim, and M. J. Han, J. Phys.: Condens. Matter 26, 185501 (2014)
[3] H. -S. Kim, J. Im, M. J. Han, H. Jin, Nature Comm. 5, 3988 (2014)
- 【 All the participants of the seminar: Note of Visitor's Pass 】
Please accept the "Visitor's Pass" at the front entrance of the building of RIKEN, Advanced Institute for Computational Science (AICS). Please come up to the room 501 on the fifth floor, and staff will show you to the venue.
- 2nd "Computational Materials Science Seminar"(finished successfully)
- DATE/TIME: May 14th, 2015 / 11:00-12:00
- PLACE: CMSI office in Kobe, R501(in the building of RIKEN, AICS)
- SPEAKER: Prof. Lixin He, Key Laboratory of Quantum Information, University of Science and Technology of China
- TITLE: Large-scale ab initio simulations based on systematically improvable atomic basis
- SUMMARY: Atomic orbitals have many advantages as basis sets for ab initio electronic structure calculations. They have been popular in recently developed fist-principles simulation packages. However, the atomic basis sets must be constructed very carefully to ensure both good accuracy and transferability. Furthermore, the quality of the basis sets should be systematically improvable in an unbiased way. We have proposed a unique scheme to construct systematically improvable optimized atomic basis sets. This scheme has been implemented in our home made first-principles packages ABACUS. Our benchmark tests show that our atomic bases work very well for wide range of physical systems, including bulks, molecules, surfaces, defects, etc.
- 1st "Computational Materials Science Seminar"(finished successfully)
- DATE/TIME: Jan. 28, 2015 / 13:30-14:30
- PLACE: CMSI office in Kobe, R501(in the building of RIKEN, Advanced Institute for Computational Science (AICS))
- SPEAKER: KOHJI Nakamura, Associate Prof., Mie University
- TITLE: Theoretical prediction for magnetism of transition metal thin films by full-potentian linear augmented plane-wave method