O 2s 20 t2g w5 ev 20 eg e w4 ev t2g w2 ev 15 15 10 10

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Unformatted text preview: M R0 6 ReO3 k DOS 3 Chemistry 754 - Solid State Chemistry MnO k DOS 2- Structural Distortions: CaMnO3 Cubic (Pm3m) Linear Mn-O-Mn MnOrthorhombic (Pnma) (Pnma) Bent Mn-O-Mn Mn- Mn O Mn Mn O Mn Chemistry 754 - Solid State Chemistry 5 Octahedral Tilting & Band Structure Cubic (Pm3m) Linear Mn-O-Mn Mn*(eg) *(e W~4 eV Orthorhombic (Pnma) (Pnma) Bent Mn-O-Mn Mn- 20 20 Energy (vs. O 2s) *(t2g) W~2 eV *(eg) *(e W~2.5 eV *(t2g) W~1.5 eV 15 15 10 10 X R M R k Chemistry 754 - Solid State Chemistry k Z T Y X U R Spin Polarized Band Structure low spin spin polarized 20 20 eg(*) t2g(*) EF eg(*) t2g(*) DOS Energy (vs. O 2s) 15 15 10 10 X R M R O 2p Mn 3d t2g Mn 3d eg X R s = +1/2 s = -1/2 M R k k CaMnO3 is a Mott-Hubbard Insulator, rather than a metal! Chemistry 754 - Solid...
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This note was uploaded on 06/11/2011 for the course CHEM 101 taught by Professor Stegemiller during the Spring '07 term at Ohio State.

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