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Structural, elasto-mechanical and electronic characteristics of DyOs4P12 have been predicted in this communication. All calculations are done by means of full potential approach through Wien2k package. The obtained lattice constant is found in excellent agreement with experimental value. The elastic constants indicate mechanical stability and brittleness of DyOs4P12. Electronic behavior of DyOs4P12 is metallic. Elastic and electronic properties have been studied first time, and no results are present for comparison.

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Density Functional Theory-Based Study of Structural, Elasto-Mechanical and Electronic Properties of Dy-Filled Skutterudite DyOs4P12 Using Full Potential Approach

  • 会议论文

  • 发表日期：

    2025年

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  • Shashank Nautiyal,
  • Kanika Kandpal,
  • Sanjay Kumar Singh,
  • Meena Kumari

摘要

Structural, elasto-mechanical and electronic characteristics of DyOs4P12 have been predicted in this communication. All calculations are done by means of full potential approach through Wien2k package. The obtained lattice constant is found in excellent agreement with experimental value. The elastic constants indicate mechanical stability and brittleness of DyOs4P12. Electronic behavior of DyOs4P12 is metallic. Elastic and electronic properties have been studied first time, and no results are present for comparison.