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

2014/07/31 by M. Karolak, Michael Karolak, Martin Edelmann +2 · 12 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Antiferromagnetism #Chemistry #Condensed matter physics #Coupling (piping) #Crystallography #Electron #Ferromagnetism #Frustration #Kinetic energy #Magnetic and transport properties of perovskites and related materials #Materials science #Mott insulator #Paramagnetism #Perovskite (structure) #Physics #Physics of Superconductivity and Magnetism #Quantum #Quantum mechanics #Spin (aerodynamics) #Strongly correlated material #Thermodynamics #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.91.075108

published in Physical Review B 91(7) (American Physical Society) · 7 pages, 4 figs, 1 table

arxiv created 2015/02/05 · openalex publication_date 2015/02/11 · arxiv updated 2015/03/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

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 N'eel temperature T_N\ensuremath∼25\phantom\rule0.28em0exK) 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.

Citations

• Spin-Driven Jahn-Teller Distortion in a Pyrochlore System
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• Nonlinear Field Theory of Large-Spin Heisenberg Antiferromagnets: Semiclassically Quantized Solitons of the One-Dimensional Easy-Axis Néel State
• Continuous-time Monte Carlo methods for quantum impurity models