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- W2275119910 abstract "Based on the density functional theory (DFT) and first principles,the simulation calculation of the lattice constant and elastic modulus of the ZnO crystal were carried out in this paper,and the analytical expression of crystal elastic modulus of hexagonal close packing construction is deduced. The calculation uses the abinit package,and works out the lattice constant and elastic modulus of the ZnO crystal. The results of calculation showed that the lattice constants of a axis and c axis are a=6.03 Bohr(1 Bohr=0.053 nm) and c=9.82 Bohr respectively,and the relative errors are both less than 1.63% compared with the experimental data. Being calculated by the two different pseudopotentials of local density approximation (LDA) and generalized gradient approximation (GGA),the elastic modulus result is 1.402 Pa by LDA,and the relative error is 2.6% compared with the experimental data. It is known from the calculation that the result of LDA is more accurate than the one of GGA." @default.
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- W2275119910 date "2010-01-01" @default.
- W2275119910 modified "2023-09-27" @default.
- W2275119910 title "First Principles Calculation of Lattice Constant and Elastic Modulus of ZnO Crystal" @default.
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