Fig. 3: Four-tier screening process to evaluate the potential viability of materials as hosts for quantum defects. | npj Computational Materials

Fig. 3: Four-tier screening process to evaluate the potential viability of materials as hosts for quantum defects.

From: Identifying candidate hosts for quantum defects via data mining

Fig. 3

Stage 1: Beginning with all known experimental inorganic phases, those with a calculated nonzero net magnetic moment, crystallization in a polar space group and/or containing atomic species with <50% I = 0 isotopes were removed. Stage 2: Phases containing radioactive Th and U, toxic Cd and Hg, and the often magnetically impure rare-earth elements were removed. The one phase containing a noble gas element that passed this sieve, orthorhombic XeO3, was also removed due to its known instability under standard conditions. Stage 3: The calculated, predicted, and measured experimental band gaps of the remaining phases were recorded from the Materials Project, the JARVIS-DFT database, the AFLOW repository, the AFLOW-ML API, and the existing literature. Those materials that could not be reasonably predicted to have a band gap larger than 1.1 eV were dismissed. Stage 4: The intrinsic diamagnetic (DM) character and phase stability under standard conditions of the remaining candidates were confirmed using a combination of standard electron-counting principles and literature reports. Remaining phases with calculated E Above Hull values >0.2 eV/atom (from the Materials Project database) were dismissed. All database searches were conducted in February and March of 2020.

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