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High throughput exploration of ZrxSi1 − xO2 dielectrics by evolutionary first-principles approaches
Authors:Jin Zhang  Qingfeng Zeng  Artem R. Oganov  Dong Dong  Yunfang Liu
Affiliation:1. Science and Technology on Thermostructural Composite Materials Laboratory, and International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi''an, Shaanxi 710072, People''s Republic of China;2. Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100, USA;3. Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia
Abstract:
Keywords:Electronic materials   Ab initio calculation   Crystal structure   Dielectric properties   Optical properties
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