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

研究成果: Article査読


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.

ジャーナルOptical Materials
出版ステータスPublished - 2021 5

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


「First-principles investigations of geometrical and electronic structures of Mn<sup>4+</sup> doped A<sub>2</sub>SiF<sub>6</sub> (A= K, Rb, Cs) red phosphors」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。