Nickel-Titanium double perovskite: A three-dimensional spin-1 Heisenberg antiferromagnet

Abstract

The double perovskite ${\mathrm{La}}_2{\mathrm{NiTiO}}_6$ 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 in the Heisenberg limit and establish that its paramagnetic Mott phase persists down to low temperatures ($T_{\mathrm{N}}$=25K) not because of frustration effects but rather for the extreme strong coupling physics. Our many-body calculations on an $ab$ $initio$-derived multi-orbital basis predict indeed a kinetic energy gain when entering the magnetically ordered phase. ${\mathrm{La}}_2{\mathrm{NiTiO}}_6$ emerges thus as a paradigmatic realization of a spin-triplet Mott insulator. Its peculiar properties may turn out to be instrumental in the ongoing chase after correlated topological states of matter.

arXiv comment7 pages, 4 figs, 1 table

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