First-principles investigations of geometrical and electronic structures of Mn4+ doped A2SiF6 (A= K, Rb, Cs) red phosphors

Mekhrdod Subhoni, Umar Zafari, Alok M. Srivastava, William W. Beers, William Cohen, Mikhail G. Brik, Tomoyuki Yamamoto*

*この研究の対応する著者

研究成果: Article査読

2 被引用数 (Scopus)

抄録

The first-principle calculations of the structural and electronic properties for a series of the Mn4+ doped A2SiF6 (A = K, Rb, Cs) phosphors within a density functional theory are performed to investigate influence of the first cation on the crystal field strength 10Dq and energy of the Mn4+ 2E→4A2 red emission transition. The structural changes due to an inclusion of the Mn4+ ions into A2SiF6 hosts are studied in detail here. The obtained results show that the shorter Mn–F bond length leads to higher emission energy of 2E→4A2 transition and 10Dq value. The emission energy for 2E→4A2 transition and 10Dq parameter of the Mn4+ doped A2SiF6 have been estimated using different functionals, such as conventional electron-electron correlation functional, generalized gradient approximation and local density approximation, the Hubbard type correction, i.e., DFT + U method, to the Mn 3d electrons, to identify most suitable calculating settings for the studied systems.

本文言語English
論文番号110986
ジャーナルOptical Materials
115
DOI
出版ステータスPublished - 2021 5月

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • コンピュータ サイエンス(全般)
  • 原子分子物理学および光学
  • 分光学
  • 物理化学および理論化学
  • 有機化学
  • 無機化学
  • 電子工学および電気工学

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