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| Type |
Poster Presentation |
| Area |
Material Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
MAT.P-560 |
| Subject |
Crystal structure prediction of magnetic transition metal using descriptor: d-orbital occupancy rule |
| Authors |
Taewon Jin, Changhoon Lee1, Ji Hoon Shim1,*
Chemistry, Pohang University of Science and Technology, Korea
1Department of Chemistry, Pohang University of Science and Technology, Korea
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| Abstract |
Prediction of structural phase in the composition of various transition metals is highly required because the material properties are deeply related to the crystal structures [1]. In the early pioneering work of Skriver, the d-orbital occupancy, , has been suggested as a simple descriptor to predict the structural phase of transition metal composition in nonmagnetic ground state [2]. In this work, we suggest new descriptor ( is spin moment.) to predict stable crystal structure, which can be generally applied to ferromagnetic system as a extension work of Skriver`s work. Using first-principles calculation, we show that all 3d, 4d, and 5d transition metals follow this rule. Also, we confirm that can be used to predict the crystal structure of transition metal under pressure and electron doping. We suggest that this rule can be widely applied to the prediction of various transition metal composite.
[1] V. Lota, J. H. P. Klepeis, and C. S. Yoo Appl. Phys. Lett. 90, 042505 (2007).
[2] H. L. Skriver, Phys. Rev. B 31, 1909 (1985).
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| E-mail |
taew11@postech.ac.kr |
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121st General Meeting of the KCS