3 papers
cond-mat.mtrl-sci2004
Incommensurate Transverse Anisotropy Induced by Disorder and Spin-Orbit-Vibron Coupling in Mn12-acetate
Kyungwha Park, Mark R. Pederson, Tunna Baruah +7
It has been shown within density-functional theory that in Mn-acetate there are effects due to disorder by solvent molecules and a coupling between vibrational and electroni…
cond-mat.mtrl-sci2003
Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster
Tunna Baruah, Rajendra R. Zope, Steven L. Richardson +2
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cl…
cond-mat.mtrl-sci2003
DFT calculation of the intermolecular exchange interaction in the magnetic Mn dimer
Kyungwha Park, Mark R. Pederson, Steven L. Richardson +2
The dimeric form of the single-molecule magnet [MnOCl(OCEt)(py)] recently revealed interesting phenomena: no quantum tunneling at zero field and tunneli…