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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Flat-Band in Pyrochlore Oxides: A First-Principles Study.

Izumi Hase1, Takashi Yanagisawa2, Kenji Kawashima3

  • 1National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568, Japan. i.hase@aist.go.jp.

Nanomaterials (Basel, Switzerland)
|June 13, 2019
PubMed
Summary
This summary is machine-generated.

Researchers discovered quasi flat-bands in pyrochlore oxides (A2B2O7) using electronic band calculations. Doping these materials can induce ferromagnetism, even without magnetic elements, opening new avenues for materials science.

Keywords:
band calculationferromagnetismflat bandpyrochlore oxide

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Solid-State Chemistry

Background:

  • Pyrochlore oxides (A2B2O7) are a class of materials with interesting electronic properties.
  • Understanding their electronic band structure is crucial for predicting and controlling their behavior.

Purpose of the Study:

  • To investigate the electronic band structure of six pyrochlore oxides (A2B2O7) near the Fermi level.
  • To explore the magnetic properties of these materials upon carrier doping.

Main Methods:

  • First-principles electronic band structure calculations were employed.
  • Spin-polarized calculations were used to determine the ground state properties.
  • The non-interacting Mielke model was utilized to describe the band structures.

Main Results:

  • A quasi flat-band was identified near the Fermi level in all six pyrochlore oxides studied.
  • These quasi flat-bands are predominantly composed of the s-orbitals of the A-site atoms.
  • Spin-polarized calculations revealed a ferromagnetic ground state after carrier doping, irrespective of magnetic elements.

Conclusions:

  • The electronic band structures of these pyrochlore oxides are well-represented by the non-interacting Mielke model.
  • Carrier doping can induce ferromagnetism in these non-magnetic pyrochlore oxides, suggesting potential for novel magnetic materials.