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Spin transition in Ferrous Iron in MgSiO 3 under pressure

Spin transition in Ferrous Iron in MgSiO 3 under pressure. Koichiro Umemoto 1 , Yonggang Yu 1 , Renata M. Wentzcovitch 1 , Ryan Requist 2. 1 University of Minnesota, 2 Friedrich Alexander University, Germany. First-principles study of spin transition in Fe 2+ in MgSiO 3 perovskite

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Spin transition in Ferrous Iron in MgSiO 3 under pressure

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  1. Spin transition in Ferrous Iron in MgSiO3 under pressure Koichiro Umemoto1, Yonggang Yu1, Renata M. Wentzcovitch1, Ryan Requist2 1 University of Minnesota, 2Friedrich Alexander University, Germany • First-principles study of spin transition in Fe2+ in MgSiO3 perovskite • Transition pressure is strongly dependent on XC functionals, Fe concentration, and Fe/Mg configuration • Spin transition is accompanied by structural and electronic changes: • Fe coordination number: 8 to 6, • Blue shift • Mixed spin state at high temperature relevant to Earth‘s lower mantle HS-LS transition pressure at 0 K With the simplest configurations Transition pressure (GPa) With (110)-plane Fe configurations Fe concentration (%)

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