4.7 Article

Evolution of Structure and Electronic Correlations in a Series of BaT2As2 (T = Cr-Cu) Single Crystals

Journal

INORGANIC CHEMISTRY
Volume 59, Issue 23, Pages 16913-16923

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.0c01817

Keywords

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Funding

  1. Deutsche Forschungsgemeinschaft (DFG) [GRK 1621, 129760637, SFB 1143, 247310070, SPP 1458, BU887/15-1, WU595/3-3]
  2. Deutsche Forschungsgemeinschaft (DFG) through Wurzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter - ct.qmat [EXC 2147, 390858490]

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We present a systematic study of the evolution of structural parameters and electronic correlations as a function of 3d band filling in a single crystal series of BaT2As2 (T = Cr-Cu). The structure trends are discussed in relation to the orbital occupation of the corresponding d elements supported by calculations of the charge density and electron localization function. Analysis of our specific heat data yields the mass enhancement (m*/m(b)) throughout the series. By combining the structural data with the mass enhancement values, we find that the decrease in m*/m(b) for n > 5 follows an increase of the crystal field splitting, determined by the progressive distortion of the As -T-As angle from the ideal tetrahedral environment. This study finds a strong interplay between crystal structure, bonding behavior, band filling, and electronic properties.

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