Tight-binding model of Pt-based jacutingaites as combination of the honeycomb and kagome lattices.

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Journal of Physics: Condensed Matter Pub Date : 2024-10-30 DOI:10.1088/1361-648X/ad8853
G Santos-Castro, L K Teles, I Guilhon Mitoso, J M Pereira
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Abstract

We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materialsPt2NX3, (N= Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates all elements with significant spin-orbit coupling contributions, which are essential for understanding the topological energy gaps in these materials. Through comparison with first-principles calculations, we meticulously fitted the TB parameters, ensuring an accurate depiction of the energy bands near the Fermi level. Our model reveals the intricate interplay between the Pt 3eandNmetal orbitals, forming distinct kagome and honeycomb lattice structures. Applying this model, we explore the edge states of Pt-based jacutingaite monolayer nanoribbons, highlighting the sensitivity of the topological edge states dispersion bands to the nanostructures geometric configurations. These insights not only deepen our understanding of jacutingaite materials but also assist in tailoring their electronic properties for future applications.

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铂基贾库泰特的紧密结合模型--蜂巢晶格与卡戈米晶格的结合。
我们介绍了铂基巨晶石材料 Pt2NX3(N= Zn、Cd、Hg;X= S、Se、Te)的精炼紧密结合(TB)模型,详细介绍了其单层的低能物理学。该模型包含了所有具有显著自旋轨道耦合贡献的元素,这对理解这些材料的拓扑能隙至关重要。通过与第一原理计算的比较,我们对 TB 参数进行了细致的拟合,确保准确描绘费米级附近的能带。我们的模型揭示了 Pt3e 和 Nmetal 轨道之间错综复杂的相互作用,形成了截然不同的卡戈米和蜂巢晶格结构。应用这一模型,我们探索了铂基玉晶铂单层纳米带的边缘态,凸显了拓扑边缘态色散带对纳米结构几何构型的敏感性。这些见解不仅加深了我们对金刚石材料的理解,还有助于为未来应用定制其电子特性。
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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
期刊最新文献
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