2009/09/30 by Luke Shulenburger, Sergey Y. Savrasov, Sergej Yu Savrasov +1 · 5 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Bandwidth (computing) #Crystal (programming language) #Crystal field theory #Crystal structure #Heusler alloys: electronic and magnetic properties #High pressure #High-pressure geophysics and materials #Non-blocking I/O #Rare-earth and actinide compounds #Transition metal #cond-mat.str-el
paper · pdf · doi:10.1088/1742-6596/215/1/012122
published in Journal of Physics Conference Series 215, 012122 (IOP Publishing) · 7 pages, 4 figures
arxiv created 2009/11/27 · openalex publication_date 2010/03/01 · arxiv updated 2015/05/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/06
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.