For the purpose of creating a database of electronic structures of all the known inorganic compounds, we have developed a computational framework based on high-throughput ab initio calculations (AFLOW) and an online repository (www.aflowlib.org). In this article, we report the first step of this task: the calculation of band structures for 7439 compounds intended for the research of scintillator materials for γ-ray radiation detection. Data-mining is performed to select the candidates from 193,456 compounds compiled in the Inorganic Crystal Structure Database. Light yield and scintillation nonproportionality are predicted based on semiempirical band gaps and effective masses. We present a list of materials, potentially bright and proportional, and focus on those exhibiting small effective masses and effective mass ratios.

We report new experimental results on the spectral, thermal, and orientational characteristics of stoichiometry-dependent mid-IR absorption in AgGaSe(2) crystals. In currently available material, this absorption poses an obstacle to the power scaling of the 2-µm-pumped AgGaSe(2) optical parametric oscillator (OPO). Preliminary experiments have indicated that this absorption could be substantially reduced by optimization of the process parameters during crystal growth and annealing. OPO output powers approaching 10 W may be achievable by using optimized material.

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Accurate index of refraction measurements have been performed in flux-grown KTiOPO(4). These measurements give good agreement between experiment and theory for angle phase matching in Type II second harmonic generation at 1.064 microm. These refractive-index data have allowed us to calculate the propagation angles for second harmonic generation at wavelengths of interest other than 1.064 microm such as 1.34 microm. Type II second harmonic energy conversion efficiency of 1.064 micro m of up to 59% in this material has also been demonstrated with higher efficiencies possible. Limits to conversion efficiency are discussed.