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성명 권영균 교수 (Young-Kyun Kwon, Professor)
소속 경희대학교 물리학과 (Department of Physics, Kyung Hee University)
주제 Effects of Paramagnetism and Electron Correlations on the Electronic and Magnetic Properties of MnO: Noncollinear Magnetic Sampling Method based on DFT+U approach
학력 Ph.D., Physics, Michigan State University (1999)
이학석사, 물리학, 서울대학교 (1992)
이학사, 물리학, 서울대학교 (1990)
경력 2008~현재 경희대학교 물리학과 교수
2005~2008 Professor, Physics and Applied Physics, University of Massachusetts Lowell
2000~2005 Visting Fellow, Physics, University of California, Berkeley & Lawrence Berkeley National Laboratory
2000~2004 Senior Scientist, Nanomix Inc.
요약 To describe the paramagnetic Mott insulator MnO using the “static” density functional theory (DFT) calculation, we apply the magnetic sampling method (MSM) complemented by the spin noncollinearity and canonical ensemble approach.
Our approch called NCMSM+U, which stands for NonCollinear Magnetic Sampling Method with DFT+U calculation, represents a highly favorable computational method to accurately determine the paramagnetic properties of MnO with moderate numerical cost.
The effects of electron correlations in MnO are also investigated in terms of its high-temperature properties to understand the thermodynamics of a strongly-correlated MnO. Our approach also enables us to determine the Neel temperature of MnO.
We reveal that the spin noncollinearity plays an important role in the detailed electronic profile and precise energetics of paramagnetic MnO.
In addition, we illustrate that the NCMSM+U approach can be used as an alternative of DFT+DMFT in the simulation of the high-temperature properties of Mott insulators.