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Screening topological materials with a CsCl-type structure in crystallographic databases.

L Jin1, X M Zhang1, X F Dai1

  • 1School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, People's Republic of China.

Iucrj
|July 19, 2019
PubMed
Summary
This summary is machine-generated.

Researchers designed novel topological semimetals and metals using CsCl-type structures. These materials exhibit diverse topological features and clean band structures, making them promising for experimental applications.

Keywords:
CsCl-type materialscrystal structuresdensity functional theoryelectronic structuresfirst-principles calculationsinorganic materialstopological modeling

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • CsCl-type materials are structurally simple, easily synthesized, and stable at room temperature.
  • These properties make them attractive candidates for developing advanced functional materials.
  • Topological materials offer unique electronic properties with potential for novel applications.

Purpose of the Study:

  • To computationally design and identify novel topological semimetals and metals (TMs) within the CsCl-type crystal structure.
  • To investigate the crystal and electronic structures of these designed CsCl-type TMs.
  • To explore the topological characteristics and band structures of the identified materials.

Main Methods:

  • Employed high-throughput first-principles calculations.
  • Screened materials from crystallographic databases for CsCl-type structures.
  • Analyzed crystal structure, electronic band structure, and topological properties.

Main Results:

  • Successfully designed a large number of CsCl-type topological semimetals/metals.
  • Observed a rich variety of topological features, including triple nodal points, type-I nodal lines, critical-type nodal lines, and hybrid nodal lines.
  • Identified TMs with clean topological band structures near the Fermi level.

Conclusions:

  • CsCl-type materials serve as an excellent platform for discovering diverse topological electronic phases.
  • The identified topological materials are suitable for experimental verification and potential technological applications.
  • This study provides a valuable dataset of CsCl-type topological semimetals and metals.