Investigation of structural and electronic properties of ZnO using first principle calculations
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In this research, first-principle calculations have been performed to study the geometry structure and electronic properties of ZnO. All possible exchange-correlation energy functionals were used to perform geometry optimization of ZnO in order to find the efficient calculation conditions.
Nội dung trích xuất từ tài liệu:
Investigation of structural and electronic properties of ZnO using first principle calculations
Nội dung trích xuất từ tài liệu:
Investigation of structural and electronic properties of ZnO using first principle calculations
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