S.N. Bose National Centre for Basic Sciences, JD Block, Sector III, Salt Lake, Kolkata 700106, India.
Molecules. 2021 Mar 10;26(6):1522. doi: 10.3390/molecules26061522.
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.
近年来，从头算密度泛函理论已成为连接模型和材料的有力工具。具有小自旋的绝缘过渡金属氧化物形成了一类引人入胜的强关联体系，表现出自旋能隙态、自旋电荷分离、量子临界点、超导性等。自旋、电荷和轨道自由度之间的耦合使得化学洞察力与强关联效应同样重要。在这篇综述中，我们在 N 阶 muffin 轨道（NMTO）下折叠技术的框架内建立了从头算工具在确定具有小自旋的绝缘氧化物的自旋模型中的有用性。该方法的适用性已通过大量来自铜酸盐、钒酸盐和镍酸盐家族的实例得到证明。该方法在描述能解释实测磁数据并为未来实验提供预测的基本自旋模型方面表现出高效性。
