2019 Annual Meeting of Japan Association of Mineralogical Sciences (JAMS)
Sep 19 - Sep 23, 2019Kyushu University Ito Campus
2019 Annual Meeting of Japan Association of Mineralogical Sciences (JAMS)
Sep 19 - Sep 23, 2019Kyushu University Ito Campus
[R2P-12]Electronic state of pyrite structure
*Ruka Yoneyama1, Fumiya NORITAKE2,3(1. University of Yamanashi,Eng., 2. University of Yamanashi, 3. RIKEN)
Keywords:
Pyrite,Molecular Orbital Calculations
In this study, molecular orbital calculation was performed on the cluster (H6S12M, M = Mn, Fe, Co, Ni) as part of the pyrite-type structured crystal. As a result of structural optimization, the elongation of bonding distance between Mn and S comparing with other transition metal elements and high-spin state of manganese consistent with experiments were reproduced.