Density Functional Theory Applying in the Computation to the Properties of Copper Surface
The properties of different Cu surface were studied by the pseudo-potentials method based on density function theory. The lattice constant obtained with GGA(Generalized Gradient Approximation) is close to the experimental values than that with LDA(Local Density Approximation), so we adopt the GGA to simulate the cohesive energies and the surface energies of the Cu(100), Cu(110) and Cu(111) surface. The simulated results are shown to be in agreement with the macroscopic validity of the experimental measurements.
Jitai NIU, Zuyan LIU, Cheng JIN and Guangtao Zhou
H. T. Cheng et al., "Density Functional Theory Applying in the Computation to the Properties of Copper Surface", Materials Science Forum, Vols. 575-578, pp. 612-615, 2008