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- W2364984558 abstract "The generalized gradient approximation(including PBE,PW91,PBESOL,RPBE and WC) with plane wave ultrasoft pseudopotential based on the framework of density functional theory(DFT) was employed to optimize the structure of spinel ZnGa2O4.The calculated lattice constant of ZnGa2O4 is 0.837 8 nm,which is the most close to the experimental one.Next the functional of GGA-WC was used to calculate the electronic structure and optical properties of ZnGa2O4.The calculation results show that ZnGa2O4 is an indirect-band-gap semi-conductor with a wide-band gap of 2.335 eV.The static dielectric constant of ZnGa2O4 is 3.45,the static refractive index is 1.85,and the absorption starts at about 4.0 eV.The reflectivity of ZnGa2O4 reaches its highest point at 19.3 eV,the absorption is higher at from 11.0 eV to 17.5 eV,and the peak of the electron energy loss spectrum(EELS) is at 20.5 eV where there is an abrupt reduction in the the reflectivity." @default.
- W2364984558 created "2016-06-24" @default.
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- W2364984558 date "2012-01-01" @default.
- W2364984558 modified "2023-09-27" @default.
- W2364984558 title "First Principles Calculations of Optical Properties of Spinel ZnGa_2O_4" @default.
- W2364984558 hasPublicationYear "2012" @default.
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