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• W1671527006 abstract "We present first principles LDA+U calculations of electronic structure and magnetic state for LaCoO3 and HoCoO3. Low Spin to Intermediate Spin state transition was found in our calculations using experimental crystallographic data for both materials with a much higher transition temperature for HoCoO3, which agrees well with the experimental estimations. Low Spin state t6e0 (non-magnetic) to Intermediate Spin state t5e1 (magnetic) transition of Co(3+) ions happens due to the competition between crystal field t_2g-e_g splitting and effective exchange interaction between 3$d$ spin-orbitals. We show that the difference in crystal structure parameters for HoCoO3 and LaCoO3 due to the smaller ionic radius of Ho ion comparing with La ion results in stronger crystal field splitting for HoCoO3 (0.09 eV ~ 1000 K larger than for LaCoO3) and hence tip the balance between the Low Spin and Intermediate Spin states to the non-magnetic solution in HoCoO3." @default.
• W1671527006 created "2016-06-24" @default.
• W1671527006 creator A5015037114 @default.
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• W1671527006 date "2003-12-24" @default.
• W1671527006 modified "2023-09-27" @default.
• W1671527006 title "Influence of rare-earth ion radii on the low-spin to intermediate-spin state transition in lanthanide cobaltite perovskites: <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>LaCoO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>versus<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>HoCoO…" @default.
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• W1671527006 doi "https://doi.org/10.1103/physrevb.68.235113" @default.
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