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Frist-principle Studies of the Ferromagnetism in SrxPb1-xRuO3 （0≤X≤1）

Author: LuHaiShuang
Tutor: ZuoSheng
School: Suzhou University
Course: Condensed Matter Physics
Keywords: First-principles calculations SrxPb1-xRuO3 （0≤x≤1） ferromagnetism paramagnetism Jahn-Teller effect
CLC: O482.5
Type: Master's thesis
Year: 2011
Downloads: 16
Quote: 0
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Abstract


Transition-metal oxides with perovskite and perovskite-related structures have been extensively studied in recent years. Density functional theory with local spin density approximation is appplid to study the evolution of ferromagnetism in SrxPb1-xRuO3 （0≤x≤1）. Besides the enhanced Pb-O covalence and Pb-Ru hybridization, the Jahn-Teller effect, which favors the low-spin state （S = 0） of Ru4+ in a stretched oxygen octahedra, is found to be the origin of the observed paramagnetism in PbRuO3. With the introduction of Sr, the Pb-Ru hybridization is weakened and an intermediate-spin state （S = 1） is preferred via the opposite Jahn-Teller effect in a compressed oxygen octahedra, leading to the appearance of ferromagnetism for x > 0.5. Our calculations provide a comprehensive understanding of itinerant ferromagnetism in 4d oxides.

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CLC: > Mathematical sciences and chemical > Physics > Solid State Physics > Solid nature of the > Magnetic properties
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