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cond-mat.mtrl-sci2009
A new look on the nature of high-spin to low-spin transition in Fe2O3
Dipta Bhanu Ghosh, Stefano de Gironcoli
Iron sesquioxide (Fe2O3) displays pressure and temperature induced spin and structural transitions. Our calculations show that, density functional theory (DFT), in the generalized…
cond-mat.mtrl-sci2009★ 2 cited
Structural and spin transitions in FeO
Dipta Bhanu Ghosh, Stefano de Gironcoli
First principles density functional calculations for FeO has been performed over a wide range of pressures. The ground state is corundum-type hematite and is an antifer…