The first-principles electronic structure calculation is carried out to predict that a chromium oxide K2Cr8O16 with the hollandite-type crystal structure should be a new half-metallic ferromagnet. We compare our results ...

Physical spin crossover (spin transition), one of the most fascinating dynamic electronic structure phenomena occurring in coordination compounds of third row transition metal ions, mostly of iron(II), iron(III) and ...

Metal-organic frameworks (MOFs) are a promising class of materials for optical applications, especially due to their modular design which allows fine-tuning of the relevant properties. The present theoretical study examines ...