Abstract
The zero temperature Mott transition region in antiferromagnetic, spin MnO is probed using the correlated band theory LSDA+U method. The first transition encountered is an insulator–insulator volume collapse within the rocksalt structure that is characterized by an unexpected Hund's rule violating ‘spin-flip’ moment collapse. This spin-flip to takes fullest advantage of the anisotropy of the Coulomb repulsion, allowing gain in the kinetic energy (which increases with decreasing volume) while retaining a sizable amount of the magnetic exchange energy. While transition pressures vary with the interaction strength, the spin-flip state is robust over a range of interaction strengths and for both B1 and B8 structures.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
