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首页> 外文期刊>Physical review >Electric field gradients of CeMIn_5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations
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Electric field gradients of CeMIn_5 (M = Co, Rh, Ir) heavy-fermion systems studied by perturbed angular correlations and ab initio electronic structure calculations

机译：CeMIn_5（M = Co，Rh，Ir）重费米子系统的电场梯度通过扰动角相关和从头算电子结构计算研究

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摘要

The electric field gradient (EFG) at the highly dilute nuclear probe ~(111)Cd in the heavy fermion systems CeM In_5, M = Co, Rh, and Ir and YCoIn_5 has been investigated by perturbed angular correlation (PAC) measurements of the nuclear electric quadrupole interaction (QI) of ~(111)Cd on In sites. Pure and Sn-doped single crystals prepared by In-flux synthesis and polycrystalline samples prepared by arc melting have been studied. The samples were doped with the PAC probe ~(111)Cd by diffusion of the mother isotope ~(111)In. In all samples, several fractions of ~(111)Cd probe nuclei subject to different QI's have been observed, among them a large fraction of ~(111)Cd in unreacted In metal. Detailed calculations of the EFG at In nuclei and at Cd probes on In sites of pure and Sn-doped CeMIn_5 were preformed, using the full-potential augmented plane wave + local orbital (APW + lo) formalism and taking into account different variables such as the electronic structure of the hyperfine probes, probe induced structural distortions, and impurity doping. The excellent agreement between the predicted EFG's and the experimental results allows us to assign two of the observed EFG components to the lattice sites 1c and 4i of the CeMIn_5 compounds and to explain the pronounced difference of the EFG at In and Cd probes on the same lattice position. Structural distortions induced by the Cd probe and Sn-doping were found to have little effect on the EFG at the Cd probes. We also show that the local spin density approximation (LSDA) and LDA + U calculations predict very similar equilibrium structures and EFG's at the In/Cd sites. The extension of the experiments and the calculations from CeMIn_5 to YCoIn_5 and LaCoIn_5 have established that the influence of the 4f electrons on the EFG's at impurity sites is negligibly small.
机译：通过对原子核的扰动角相关（PAC）测量，研究了重费米子系统CeM In_5，M = Co，Rh和Ir和YCoIn_5中高度稀薄的核探针〜（111）Cd处的电场梯度（EFG）。 （111）Cd在In位点的电四极相互作用（QI）。研究了通过In-flux合成制备的纯Sn掺杂单晶和通过电弧熔化制备的多晶样品。通过母同位素〜（111）In的扩散用PAC探针〜（111）Cd掺杂样品。在所有样品中，观察到〜（111）Cd探针核有几个不同的QI，其中大部分是未反应的In金属中的〜（111）Cd。使用全势增强平面波+局部轨道（APW + lo）形式论并考虑到不同的变量，例如在纯原子和掺Sn CeMIn_5的In位上的In核和Cd探针上进行EFG的详细计算。超细探针的电子结构，探针引起的结构变形和杂质掺杂。预测的EFG与实验结果之间的出色一致性使我们能够将观察到的EFG组分中的两个分配给CeMIn_5化合物的晶格位点1c和4i，并解释了在相同晶格上In和Cd探针处EFG的明显差异位置。发现由Cd探针和Sn掺杂引起的结构变形对Cd探针的EFG影响很小。我们还表明，局部自旋密度近似（LSDA）和LDA + U计算可预测In / Cd位置的平衡结构和EFG非常相似。从CeMIn_5到YCoIn_5和LaCoIn_5的实验和计算的扩展，已经确定了4f电子对杂质位点EFG的影响可以忽略不计。

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  • 来源
    《Physical review》 |2013年第15期|155132.1-155132.11|共11页
  • 作者

    M. Forker; P. R. J. Silva; J. T. P. D. Cavalcante; F. H. M. Cavalcante; S. M. Ramos; H. Saitovitch; E. Baggio-Saitovitch; R. Alonso; M. Taylor; L. A. Errico;

  • 作者单位

    Centro Brasileiro de Pesquisas Fisicas - CBPF/MCTI, Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro, Brasil;

    Centro Brasileiro de Pesquisas Fisicas - CBPF/MCTI, Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro, Brasil;

    Centro Brasileiro de Pesquisas Fisicas - CBPF/MCTI, Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro, Brasil;

    Centro Brasileiro de Pesquisas Fisicas - CBPF/MCTI, Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro, Brasil,Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN), Sao Paulo, Brasil;

    Centro Brasileiro de Pesquisas Fisicas - CBPF/MCTI, Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro, Brasil;

    Centro Brasileiro de Pesquisas Fisicas - CBPF/MCTI, Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro, Brasil;

    Centro Brasileiro de Pesquisas Fisicas - CBPF/MCTI, Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro, Brasil;

    Departamento de Fisica and Instituto de Fisica La Plata (IFLP, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina;

    Departamento de Fisica and Instituto de Fisica La Plata (IFLP, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina;

    Departamento de Fisica and Instituto de Fisica La Plata (IFLP, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina,Universidad Nacional del Noroeste de la Provincia de Buenos Aires (UNNOBA), Monteagudo 2772, Pergamino, CP 2700, Buenos Aires, Argentina;

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  • 正文语种 eng
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  • 关键词

    methods of electronic structure calculations; strongly correlated electron systems; heavy fermions; quadrupole resonance; moesbauer effect; other gamma-ray spectroscopy;

    机译：电子结构计算方法;强相关电子系统;重费米子四极共振莫斯鲍尔效应其他伽玛射线光谱;

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