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首页> 外文期刊>Physical review >First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt_4Ge_(12)
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First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt_4Ge_(12)

机译：稀土填充Skutterudites RPT_4GE_（12）中的第一原理研究电子结构和FERMI表面。

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摘要

Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport, and superconducting properties, and bring to fore theoretical challenges posed by f -electron systems. First-principle calculations based density functional theory and its extensions for strongly correlated systems such as the Hubbard U correction, provide valuable information about electronic structure that can be used to understand experiments. We present a comprehensive study of the electronic structure and Fermi surface of a series of rare-earth filled skutterudites, RPt4Ge12 (where R = La, Ce, Pr), aimed at shedding light on: consequences of progressive increase of f-orbital occupancy in the series; the effects of the Hubbard parameter U; and the Fermi surfaces, band structures, and densities of states. The calculated Fermi surfaces may be relevant to the question of multiband versus single-band superconductivity. Computed densities of states qualitatively explain the available resonant photoemission spectroscopy experiments, and (together with available specific heat measurements) provide estimates of the effective masses. We also show the existence of pseudogaps in the total density of states which may be relevant for the thermoelectric properties of these systems.
机译：稀土填充Skutterudites的实验展示了一种有趣的热力学，运输和超导特性阵列，并带来了F-Electeltron系统所带来的理论挑战。基于原则计算的密度函数理论及其对诸如Hubbard U校正的强相关系统的延伸，提供了有关可用于理解实验的电子结构的有价值信息。我们对一系列稀土填充Skutterudites的电子结构和费米表面进行了全面的研究，RPT4Ge12（其中R = La，CE，PR），旨在脱落灯：F-Orbital Authitance逐步增加的后果该系列; Hubbard参数U的影响;和费米表面，频带结构和各种密度。计算的费米表面可能与多频带的问题与单带超导性相关。各种状态的密度定性地解释了可用的谐振光曝光光谱实验，并且（与可用的特定热测量）提供了有效质量的估计。我们还展示了可能与这些系统的热电性能相关的状态的伪质度的存在。

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  • 来源
    《Physical review》 |2019年第12期|125114.1-125114.15|共15页
  • 作者

    Pascut Gheorghe Lucian; Widom Michael; Haule Kristjan; Quader Khandker F.;

  • 作者单位

    Rutgers State Univ Dept Phys & Astron Piscataway NJ 08854 USA|Stefan Cel Mare Univ USV MANSiD Res Ctr Suceava 720229 Romania|Stefan Cel Mare Univ USV Fac Forestry Suceava 720229 Romania;

    Carnegie Mellon Univ Dept Phys Pittsburgh PA 15213 USA;

    Rutgers State Univ Dept Phys & Astron Piscataway NJ 08854 USA;

    Kent State Univ Dept Phys Kent OH 44242 USA;

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