PGI-1 Talk: Harutaka Saito

Quantum Theory of Materials Seminar

Computational materials design of transition metal luminescent centers based on the quasiparticle self-consistent GW method

Meeting ID: 326 104 263 793
Passcode: orzoPL
MS-Teams

A transition metal impurity embedded in crystal, or a luminescent center,  has been used for an activator of laser and phosphor.
We developed a new first-principles approach to construct the many-body Hamiltonian of a transition metal impurity based on the quasiparticle self-consistent GW method to computationally design the luminescent centers.
In order to confirm the effectiveness of our method, we first calculated the excitation energies and optical spectra of a typical laser activator Cr3+-doped α-Al2O3, and obtained good agreement with experimental observations. 
Besides that, we apply our method to calculate the excitation energies of Cr3+-doped oxides and fluorides as near-infrared phosphor candidates.
We found that elpasolite systems, A2BMF6 (A,B=alkali metal, M=trivalent metal), will be promising for near-infrared phosphors.

Contact

Prof. Dr. Stefan Blügel
Phone: +49 2461 61-4249
Email: s.bluegel@fz-juelich.de

Harutaka Saito
Division of Materials Science and Engineering, Osaka University, Japan
Email: saito.harutaka@mat.eng.osaka-u.ac.jp