Energy landscape of ZnO clusters and low-density polymorphs
نویسندگان
چکیده
منابع مشابه
First–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals
First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2017
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.96.064108