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A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
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Tunable Vacancy Order and Emergent Functionalities in Half-Heusler Crystals.

Ziheng Gao1, Zhongkang Han1, Yue Zhang2

  • 1State Key Laboratory of Silicon and Advanced Semiconductor Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310058, China.

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|March 28, 2025
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Summary

Designing crystalline materials with tunable vacancy order in V1-δCoSb crystals significantly alters electrical, magnetic, and thermal properties. This tunability offers a promising route for developing advanced materials with tailored functionalities.

Keywords:
ferromagnetismhalf‐Heusler compoundshydrogen storagethermoelectricstransport propertiesvacancy short‐range order

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Crystallography

Background:

  • Designing materials with emergent functionalities relies on controlling extra chemical order in crystalline lattices.
  • Achieving tunable extra chemical order in crystalline materials presents a significant challenge.

Purpose of the Study:

  • To investigate the tunability of vacancy order in cation-deficient half-Heusler crystals (V1-δCoSb).
  • To explore the impact of varying vacancy order on material properties and functionalities.

Main Methods:

  • Utilized scanning transmission electron microscopy (STEM) to analyze vacancy ordering.
  • Employed Monte Carlo simulations to model and understand vacancy configurations (long-range order [LRO] and short-range order [SRO]).

Main Results:

  • Demonstrated the ability to tune vacancy order between LRO and SRO configurations in V1-δCoSb.
  • Observed significant changes in electrical, magnetic, and thermal properties, including hydrogen storage capacity, due to altered vacancy order.
  • Reported a nearly threefold increase in electronic density of state effective mass and the emergence of ferromagnetism when transitioning from LRO to SRO.

Conclusions:

  • Elucidated the critical relationship between local chemical order and material properties.
  • Highlighted the potential of engineering extra chemical order for designing crystalline solids with desired functionalities.