Exploring rare-earth Kitaev magnets by massive-scale computational analysis

IF 7.5 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Communications Materials Pub Date : 2024-09-18 DOI:10.1038/s43246-024-00634-w
Seong-Hoon Jang, Yukitoshi Motome
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Abstract

The Kitaev honeycomb model plays a pivotal role in the quest for quantum spin liquids, in which fractional quasiparticles would provide applications in decoherence-free topological quantum computing. The key ingredient is the bond-dependent Ising-type interactions, dubbed the Kitaev interactions, which require strong entanglement between spin and orbital degrees of freedom. Here we investigate the identification and design of rare-earth materials displaying robust Kitaev interactions. We scrutinize all possible 4f electron configurations, which require up to 6+ million intermediate states in the perturbation processes, by developing a parallel computational program designed for massive-scale calculations. Our analysis reveals a predominant interplay between the isotropic Heisenberg J and anisotropic Kitaev K interactions across all realizations of the Kramers doublets. Remarkably, instances featuring 4f3 and 4f11 configurations showcase the prevalence of K over J, presenting unexpected prospects for exploring the Kitaev quantum spin liquids in compounds, including Nd3+ and Er3+, respectively. Kitaev magnets are interesting as they can host quantum spin liquid phases and fractional quasiparticles for decoherence-free topological quantum computing. Here, a parallel computational program explores all possible 4f electron configurations of rare-earth Kitaev materials, identifying those configurations, such as 4f3 and 4f11 in Nd3+ and Er3+ compounds, where anisotropic Kitaev interactions prevail over isotropic Heisenberg exchange.

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通过大规模计算分析探索稀土基塔耶夫磁体
基塔耶夫蜂巢模型在探索量子自旋液体的过程中起着关键作用,其中的分数准粒子将在无退相干拓扑量子计算中得到应用。其中的关键因素是依赖于键的伊辛型相互作用,即基塔耶夫相互作用,它需要自旋和轨道自由度之间的强纠缠。在这里,我们研究了如何识别和设计具有强大基塔耶夫相互作用的稀土材料。我们通过开发一个专为大规模计算而设计的并行计算程序,仔细研究了所有可能的 4f 电子构型,这在扰动过程中需要多达 600 多万个中间状态。我们的分析揭示了各向同性的海森堡 J 相互作用和各向异性的基塔耶夫 K 相互作用在克拉默二重性的所有实现中的主要相互作用。值得注意的是,以 4f3 和 4f11 构型为特征的实例展示了 K 相对于 J 的普遍性,为探索包括 Nd3+ 和 Er3+ 在内的化合物中的基塔耶夫量子自旋液体带来了意想不到的前景。
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来源期刊
Communications Materials
Communications Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
12.10
自引率
1.30%
发文量
85
审稿时长
17 weeks
期刊介绍: Communications Materials, a selective open access journal within Nature Portfolio, is dedicated to publishing top-tier research, reviews, and commentary across all facets of materials science. The journal showcases significant advancements in specialized research areas, encompassing both fundamental and applied studies. Serving as an open access option for materials sciences, Communications Materials applies less stringent criteria for impact and significance compared to Nature-branded journals, including Nature Communications.
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