| 학회 | 한국재료학회 |
| 학술대회 | 2013년 봄 (05/23 ~ 05/24, 여수 엠블호텔(THE MVL)) |
| 권호 | 19권 1호 |
| 발표분야 | B. 나노재료(Nanomaterials) |
| 제목 | A first principles study on SbxOy polymorphs |
| 초록 | Antimony oxides are widely used as oxidation catalysts, optoelectronic, and magnetic materials.[1] Antimony oxides come in a range of stoichiometry and polymorphs, namely α-Sb2O3, β-Sb2O3, γ-Sb2O3, α-SbO2, β-SbO2 and Sb2O5, arising from the existance of various possible oxidation states of antimony. There have been recent efforts to synthesize and characterize these polymorphs [2, 3], however a deep fundamental understanding of these oxide materials at a microscopic level is still lacking. In this work, as a first step, we employ first-principles based density-functional theory calculations [4] to determine the bulk properties of these oxide polymorphs, detailing their energetics, atomic, and electronic structure. This preliminary study provides a platform for our future work on studying the superhydrophobic nature of antimony oxide nanostructures. [1] H. S. Chin, K. Y. Cheong, and K. A. Razak, J. Mater. Sci. 45, 5993 (2010). [2] D. Orosel, R. E. Dinnebier, V. A. Blatov, and M. Jansen, Acta Crystallogr. B 68, 1 (2012). [3] A. Matsumoto, Y. Koyama, A. Togo, M. Choi, and I. Tanaka, Phys. Rev. B 83, 214110 (2011). [4] G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). |
| 저자 | 김창은, Aloysius Soon |
| 소속 | 연세대 |
| 키워드 | DFT; AntimonyOxides; Sb2O3; SbO2; Sb2O5; polymorphs; superhydrophobic |
