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A DFT Calculation of Nb and Ta (001) Surface Properties
Department of Physics, University of Jordan, Amman, Jordan
- 1 Department of Physics, University of Jordan, Amman, Jordan
Journal of Modern Physics·Volume 04 (2013)·Pages 432–437·Published 29 March 2013·DOI10.4236/jmp.2013.43A060
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Abstract
First principle calculations are performed using the super cell method with pseudopotentials and plane waves based on the Density Functional Theory (DFT) for the surface structural properties at T = 0 K . Thin slabs of 7 - 13 atomic layers of the clean Nb and Ta (001) surfaces are considered and relaxations, surface energies, and work functions of the fully relaxed slabs are presented. Consistent results are obtained with the Generalized Gradient Approximation (GGA) and the Local Density Approximation (LDA) for the exchange-correlation functional and they compare well with experimental and other theoretical works.
KeywordsGGALDARelaxationSurface EnergyWork Function
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