Prefer a chat interface with context about you and your work?
Critical role of electronic correlations in determining crystal structure of transition metal compounds
The choice that a solid system makes when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal compounds we demonstrate here that the orbitally-selective strong $d$-electron correlations influence dramatically the behavior of the energy as …