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.

7 pages, 4 figs, 1 table

References in corpus (13)

• Topological Crystalline Insulators
• Continuous-time Monte Carlo methods for quantum impurity models
• Strong electronic correlations from Hund's coupling
• Topological Mott Insulators
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• NiO: Correlated Bandstructure of a Charge-Transfer Insulator
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Local Order and the gapped phase of the Hubbard model: a plaquette dynamical mean field investigation
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Quantum criticality in the SO(5) bilinear-biquadratic Heisenberg chain

Cited by in corpus (3)

• Structural and metal-insulator transitions in rhenium based double perovskites via orbital ordering
• Structural disorder and antiferromagnetism in LaNi1-xPtxO3
• Local-moment magnetism in Mn-based pnictides