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首页> 外文期刊>Physica status solidi, B. Basic research >First‐Principles Study of Superconducting ScRhP and ScIrP pnictides
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First‐Principles Study of Superconducting ScRhP and ScIrP pnictides

机译：超导ScHP和Scirp Pnictides的第一原理研究

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摘要

> For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of the two recently synthesized superconducting ScRhP and ScIrP pnictides. The optimized cell parameters show fair agreement with the experimental results. The mechanical stability of both ternary phosphides is confirmed via the calculated elastic constants. Both compounds are ductile in nature and damage tolerant. ScIrP is expected to be elastically more anisotropic than ScRhP. The estimated value of Debye temperature predicts that ScRhP is thermally more conductive than ScIrP and the phonon frequency in ScRhP is higher than that in ScIrP. Both pnictides are soft and easily machinable due to their low Vickers hardness. Moreover, the hardness of ScRhP is lower due to the presence of antibonding Rh–Rh in ScRhP. The metallic conductivity of ScRhP reduces significantly when Rh is replaced with Ir. The main contribution to the total density of states (TDOS) at Fermi‐level ( E F ) comes from d‐electrons of Sc and Rh/Ir in both pnictides. These two ternary compounds are characterized mainly by metallic and covalent bonding with little ionic contribution. The calculated superconducting transition temperatures fairly coincide with the reported measured values.
机译： > 我们第一次报道了这项研究 abinio 近期合成超导ScHP和Scirp Pnictides的弹性性质，德比温度，穆克伦人口，维氏硬度和电荷密度的调查。优化的单元参数显示了与实验结果的公平协议。通过计算的弹性常数确认两种三元磷酸的机械稳定性。两种化合物本质上是延性和耐损害。苏尔普预计将以比SCRHP更具各向异性。德比温度的估计值预测，ScHP比ScirP热更为导电，SCRHP中的声子频率高于SCIRP。由于它们的低维氏硬度，Pnictides两者都是柔软的且易于加工的。此外，由于在SCRHP中存在抗体rh-rh，ScHP的硬度降低。当RH被IR替换RH时，SCHP的金属导电性显着降低。 FERMI级别（TDOS）总密度的主要贡献（ e f ）来自Pnictides中的SC和RH / IR的D-电子。这两种三元化合物的特征主要是金属和共价键合，与离子贡献很少。计算出的超导转变温度与报告的测量值相当一致。

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    Nasir M. T.; Hadi M. A.; Rayhan M. A.; Ali M. A.; Hossain M. M.; Roknuzzaman M.; Naqib S. H.; Islam A. K. M. A.; Uddin M. M.; Ostrikov K.;

  • 作者单位

    Department of Arts &

    Science Bangladesh Army University of Science and TechnologySaidpur‐5310 Nilphamari Bangladesh;

    Department of Physics University of RajshahiRajshahi‐6205 Bangladesh;

    Department of Arts &

    Science Bangladesh Army University of Science and TechnologySaidpur‐5310 Nilphamari Bangladesh;

    Department of Physics Chittagong University of Engineering and TechnologyChittagong‐4349 Bangladesh;

    Department of Physics Chittagong University of Engineering and TechnologyChittagong‐4349 Bangladesh;

    School of Chemistry Physics and Mechanical Engineering Queensland University of TechnologyQLD 4000 Australia;

    Department of Physics University of RajshahiRajshahi‐6205 Bangladesh;

    Department of Physics University of RajshahiRajshahi‐6205 Bangladesh;

    Department of Physics Chittagong University of Engineering and TechnologyChittagong‐4349 Bangladesh;

    School of Chemistry Physics and Mechanical Engineering Queensland University of TechnologyQLD 4000 Australia;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 固体物理学;
  • 关键词

    elastic tensors; electronic structure; superconducting pnictides; superconductivity;

    机译：弹性张量;电子结构;超导突出;超导性;

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