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RESEARCH PRODUCT
Simulation of Young’s moduli for hexagonal ZnO [0 0 0 1]-oriented nanowires: first principles and molecular mechanical calculations
Andrei V. BanduraRobert A. EvarestovSergey I. LukyanovYuri F. ZhukovskiiSergey Piskunovsubject
Materials sciencePolymers and PlasticsComputationAb initioNanowireModuluschemistry.chemical_elementNanotechnology02 engineering and technologyZinc010402 general chemistry01 natural sciencesQuantum chemistryBiomaterials:NATURAL SCIENCES:Physics [Research Subject Categories]ab initio hybrid PBE0 calculations (CRYSTAL code)force field calculations using pairwise potentials (GULP code)Condensed matter physicsMetals and Alloysnanowire Young’s modulus YNW and its dependence on diameter dNWwurtzite-structured ZnO (bulk and nanowires)021001 nanoscience & nanotechnologyCompression (physics)Piezoelectricity0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialschemistry0210 nano-technologydescription
The authors thank A Gulans, B Polyakov and S Vlassov for stimulating discussions. This study has been supported by the ERA.Net RUS Plus project No. 237 Watersplit. AB, RE and SL acknowledge the financial support by the Russian Foundation for Basic Research (Grant No. 17-03-00130-a) and the assistance of the Saint Petersburg State University Computer Center in the accomplishment of high-performance computations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-08-03 | Materials Research Express |