从第一性原理研究稀土单镍族和单硫族化合物：强关联材料的电子Phase Diagram
Rare Earth Monopnictides and Monochalcogenides from First Principles: Towards an Electronic Phase Diagram of Strongly Correlated Materials
摘要：
本文对140个稀土化合物的电子结构进行了从头算研究。具体来说，我们预测的电子相图的整个范围内的稀土nitronictides和monocalcogenides，金属，半导体和重费米子样区域组成，并表现出配体化学和镧系收缩之间的复杂的相互作用所带来的化合价转变。计算利用了第一原理方法的综合效应，该方法可以充分描述电子的双重性质，巡回与本地化，以及通过增加可用的计算能力而实现的高吞吐量计算。我们的研究结果，包括预测的“中间价”化合物的氧化钐和TmSe，是在整体上非常好的协议与现有的实验数据。该方法的准确性，例如通过计算的晶格参数在实验值的1.5%以内证明，以及它描述固体中局部化现象的能力，使其成为搜索和设计具有特定物理性质和可能的技术应用的新材料的有竞争力的原子模拟方法。
英文摘要：
We present results of an ab-initio study of the electronic structure of 140 rare earth compounds. Specifically we predict an electronic phase diagram of the entire range of rare earth monopnictides and monochalcogenides, composed of metallic, semiconducting and heavy fermion-like regions, and exhibiting valency transitions brought about by a complex interplay between ligand chemistry and lanthanide contraction. The calculations exploit the combined effect of a first-principles methodology, which can adequately describe the dual character of electrons, itinerant vs. localized, and high throughput computing made possible by the increasing available computational power. Our findings, including the predicted "intermediate valent" compounds SmO and TmSe, are in overall excellent agreement with the available experimental data. The accuracy of the approach, proven e.g. through the lattice parameters calculated to within 1.5% of the experimental values, and its ability to describe localization phenomena in solids, makes it a competitive atomistic simulation approach in the search for and design of new materials with specific physical properties and possible technological applications.
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