Structural defects are important for both solid-state chemistry and physics, as they can have a significant impact on chemical stability and physical properties. Here, we identify a vacancy-induced pseudogap formation in antiferromagnetic C⁢r0.86⁢ZnSb. C⁢r1−𝑥⁢ZnSb alloys were studied combining efforts of density functional theory (DFT) calculations and experimental methods to elucidate the effect of vacancies. Detailed analyses (x-ray powder and single-crystal diffraction, transmission and secondary scanning electron microscopy) of C⁢r1−𝑥⁢ZnSb,0<𝑥<0.20, prompts C⁢r0.86⁢ZnSb as the only stable compound, crystallizing with the MnAlGe-type structure. From DFT calculations, an antiferromagnetic spin configuration of Cr local magnetic moments was found to be favorable for both the perfectly stoichiometric compound CrZnSb as well as for C⁢r0.875⁢ZnSb. Magnetic order is observed experimentally for C⁢r0.86⁢ZnSb by temperature- and field-dependent magnetization measurements, revealing a magnetic phase transition near 220 K, which is corroborated by zero-field muon spin relaxation studies. Thermoelectric transport properties exhibit distinct maxima in the temperature-dependent Seebeck coefficient and electrical resistivity at around 190 K. Analyzing the measured data on the basis of a triple parabolic band model and DFT simulations, their characteristic features are traced back to a pseudogap in the electronic structure arising from a particular vacancy arrangement. These findings offer valuable insights into the role of vacancies in defect materials, contributing to the broader understanding of structural defects and their impact on the electronic structure.

中文翻译：

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空位诱导的反铁磁 Cr0.86ZnSb 伪间隙形成


结构缺陷对固态化学和物理学都很重要，因为它们会对化学稳定性和物理性质产生重大影响。在这里，我们在反铁磁 Cr0.86ZnSb 中确定了空位诱导的伪间隙形成。结合密度泛函理论 （DFT） 计算和实验方法对 Cr1−xZnSb 合金进行了研究，以阐明空位的影响。Cr1−xZnSb，0<x<0.20的详细分析（X射线粉末和单晶衍射、透射和二次扫描电子显微镜）表明Cr0.86ZnSb是唯一稳定的化合物，以MnAlGe型结构结晶。从 DFT 计算中，发现 Cr 局部磁矩的反铁磁自旋构型对完美化学计量化合物 CrZnSb 和 Cr0.875ZnSb 都是有利的。通过与温度和磁场相关的磁化强度测量，在实验中观察到 Cr0.86ZnSb 的磁有序性，揭示了 220 K 附近的磁相变，这得到了零场 μ 子自旋弛豫研究的证实。热电传输特性在温度依赖性的塞贝克系数和电阻率在 190 K 左右时表现出明显的最大值。根据三重抛物线带模型和 DFT 模拟分析测量数据，它们的特征特征可以追溯到电子结构中由特定空位排列引起的伪间隙。 这些发现为缺陷材料中空位的作用提供了有价值的见解，有助于更广泛地理解结构缺陷及其对电子结构的影响。