The Fascinating World of Low-Dimensional Quantum Spin Systems: Ab Initio Modeling

Abstract

In recent times, ab initio density functional theory has emerged as a powerful tool for making the connection between models and materials. Insulating transition metal oxides with a small spin forms a fascinating class of strongly correlated systems that exhibit spin-gap states, spin–charge separation, quantum criticality, superconductivity, etc. The coupling between spin, charge, and orbital degrees of freedom makes the chemical insights equally important to the strong correlation effects. In this review, we establish the usefulness of ab initio tools within the framework of the N-th order muffin orbital (NMTO)-downfolding technique in the identification of a spin model of insulating oxides with small spins. The applicability of the method has been demonstrated by drawing on examples from a large number of cases from the cuprate, vanadate, and nickelate families. The method was found to be efficient in terms of the characterization of underlying spin models that account for the measured magnetic data and provide predictions for future experiments.

Diverse Magnetic Chains in Inorganic Compounds

“…This short paper cannot pretend on a comprehensive review of quasi-one-dimensional magnetism, The purpose of this review was to demonstrate how versatile are the manifestations of low-dimensional magnetism using the example of quasi-one-dimensional compounds. The theoretical insights into quasi-one-dimensional magnetism are supplemented by the ab initio modeling …”

“…are supplemented by the ab initio modeling 50. ■ V.Shvanskaya − Lomonosov Moscow State University, Moscow 119991, Russia; National University of Science and Technology, Moscow 119049, Russia; orcid.org/0000-0001-7776-7224; Email: lshvanskaya@mail.ru Alexander N. Vasiliev − Lomonosov Moscow State University, Moscow 119991, Russia; National University of Science and Technology, Moscow 119049, Russia; orcid.org/0000-0003-3558-6761; Email: vasil@lt.phys.msu.ru Complete contact information is available at: https://pubs.acs.org/10.1021/accountsmr.4c00083 magnetic fields".…”

In Honor of John Bannister Goodenough, an Outstanding Visionary

“…Tanusri Saha-Dasgupta analyzed the d-state band structures in terms of the N-th order muffin orbital-downfolding technique to determine the spin lattices appropriate for a number of insulating magnetic oxides. Saha-Dasgupta provided a review on her studies based on this method in [4].…”

Structure and Magnetic Properties of Pseudo-1D Chromium Thiolate Coordination Polymers

“…Cr metal–organic frameworks in particular have been shown to have strong gas phase selectivity arising from spin interactions with Cr . Additionally, more tractable and controllable coupling schemes have made 1D and 2D systems highly desirable magnetic models for several decades. − Many approaches to design low-dimensional magnetic materials have been taken including coordination polymers (CPs) of ions as well as single molecules, − van der Waals solids, , and cluster chemistries. − However, thus far, the majority of these 1D materials are not highly symmetric, often containing skewed zig-zag motifs, , multiple magnetic sites, or alternating metal coordination geometries . Moreover, many of the most well-studied chains, such as those in the hexagonal perovskite family, are the product of salt melt syntheses which frequently produce electronically limited oxide materials that are not easily tuned.…”