Deepa Kasinathan et al 2007 New J. Phys. 9 235 doi:10.1088/1367-2630/9/7/235
Pressure-driven magnetic moment collapse in the ground state of MnO
Deepa Kasinathan1,3, K Koepernik2,3 and W E Pickett1,4
Show affiliationsThe 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.
- PACS
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75.30.Cr Saturation moments and magnetic susceptibilities
75.30.Kz Magnetic phase boundaries (including magnetic transitions, metamagnetism, etc.)
- Subjects
- Dates
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Issue 7 (July 2007)
Received 16 February 2007
Published 17 July 2007
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Pressure-driven magnetic moment collapse in the ground state of MnO
Deepa Kasinathan et al 2007 New J. Phys. 9 235
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