Investigation on the excitation and emission energies of ruby based on one-electron and many-electron quantum mechanical calculations

Novita, Mega (2016) Investigation on the excitation and emission energies of ruby based on one-electron and many-electron quantum mechanical calculations. In: Science and Engineering National Seminar II, 15 Oktober 2016, Fakultas Teknik, University of PGRI Semarang, Indonesia.

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Ruby, α-alumina crystal containing trivalent chromium (α-Al2O3: Cr3+), is a beautiful pink to blood-red gemstone which considered as one of the four precious stones together with sapphire, emerald and diamond. Actually not only beautiful, this lovely red gemstone is industrially and technically important material for laser or phosphor technology. It was utilized for the first solid-state laser ever invented and is a promising candidate as red phosphor applied in the current white light emitting diode (LED). Due to its potential applications as luminescence material, ruby has been intensively studied both experimentally and theoretically for more than five decades. Its performance depends on its spectral characteristics such as excitation and emission energies. The absorption spectrum of ruby has been reported to consists of two broad excitation bands; U at 2.25 and Y at 3.07 eV, and strong emission R-line at 1.79 eV. However, in order to analyze these optical properties, deep understanding from the quantum mechanical point of view is required. Methods such as crystal field and ligand field theories were generally used and successfully explain the origin of ruby’s absorption spectra. In this study, the investigation on the excitation and emission energies of ruby was performed using two different approaches. One is the one-electron approach so-called the discrete variational-Xα (DV-Xα) method, in which only one electron and one nuclei are considered in the calculations. The other is the many-electron approach so-called the discrete vatiational multi electron (DVME) method, in which the electron-electron interaction is directly calculated. The quantum mechanical calculations were applied on ruby crystal structure under pressure to obtain the multiplet energy levels. Some corrections to improve the estimated energies will also be discussed.

Item Type: Conference or Workshop Item (Keynote)
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Fakultas Teknik dan Informatika
Fakultas Teknik dan Informatika
Depositing User: mega novita Upgris
Date Deposited: 13 Oct 2017 08:44
Last Modified: 17 Oct 2017 06:26

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