Relative importance of crystal field versus bandwidth to the high pressure spin transition in transition metal monoxides

Details Relative importance of crystal field versus bandwidth to the high pressure spin transition in transition metal monoxides Relative importance of crystal field versus bandwidth to the high pressure spin transition in transition metal monoxides

2009-09-02

arxiv.org/abs/0909.0325v2

Physics

Condensed Matter

Strongly Correlated Electrons

7 pages, 4 figures

Scientific paper

The crystal field splitting and d bandwidth of the 3d transition metal monoxides MnO, FeO, CoO and NiO are analyzed as a function of pressure within density functional theory. In all four cases the 3d bandwidth is significantly larger than the crystal field splitting over a wide range of compressions. The bandwidth actually increases more as pressure is increased than the crystal field splitting. Therefore the role of increasing bandwidth must be considered in any explanation of a possible spin collapse that these materials may exhibit under pressure.

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