科研之友
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摘要
The double perovskite La2NiTiO6 is identified as a three-dimensional S = 1 quantum magnet. By means of density functional theory we demonstrate that this material is a high-spin d-electron system deep within the Heisenberg limit and establish that its paramagnetic Mott phase persists down to low temperatures (experimental Neel temperature T-N similar to 25 K) not because of frustration effects but rather for strong local fluctuations of the magnetic order parameter. Our many-body calculations on an ab initio-derived multiorbital basis predict indeed a kinetic energy gain when entering the magnetically ordered phase. La2NiTiO6 emerges thus as a paradigmatic realization of a Hund's-coupling-driven Mott insulator. Its peculiar properties may turn out to be instrumental in the ongoing search for correlated topological states of matter.
- 出版日期2015-2-11
