First-Principles study of an S = 1 quasi-1D quantum molecular magnetic material
Maher Yazback,
Jie-Xiang Yu,
Shuanglong Liu
et al.
Abstract:We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet NiCl2 − 4SC(NH2)2 (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal and its quantum phase transitions at low temperatures. This includes a magneto-electric coupling and, when doped with Br, the presence of an exotic Bose-glass state. We systematically show that, by using the generalized gradient approximation (GGA) with inclusion of a van der Waals ter… Show more
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