Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "ab initio hybrid PBE0 calculations (CRYSTAL code)"
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Simulation of Young's moduli for hexagonal ZnO [0 0 0 1]-oriented nanowires: first principles and molecular mechanical calculations
(IOP Publishing, 2017)Morphologically reproducible wurtzite-structured zinc oxide nanowires (ZnO NWs) can be synthesized by different methods. Since ZnO NWs have been found to possess piezoelectricity, a comprehensive study of their mechanical ...