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G.Ugur M.Civi S.Ugur F.Soyalp R.Ellialtloglu 《中国稀土学报(英文版)》2009,27(4):661-663
The structural, electronic and elastic properties of YCu compound in the B2 (CsCl) phase were investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The electronic density of states (DOS) obtained in this way accorded well with the results of a recent study utilizing the full-potential linearized augmented plane wave (FLAPW) method. We also found that the density of d-states at the Fermi energy was low. The calculated equilibrium properties such as lattice constant, bulk modulus and its first derivative, and the elastic constants were in good agreement with experimental and theoretical results. 相似文献
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