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.
Highlights
This decade is seeing tremendous change in the electronics market with the development and commercialization of new technologies in mobile communication, personal computers and the Internet
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
The lattice constants used in this study of the Nb and Ta (001) surfaces are calculated from first principles, self consistently, both for the GGA and LDA calculations
Summary
This decade is seeing tremendous change in the electronics market with the development and commercialization of new technologies in mobile communication, personal computers and the Internet. The need for miniaturization and high-performance electronic components is leading to more research in nanostructured materials. The surface structural properties are of immense importance when artificial fabrication of materials with desirable properties is sought. Owing to the large advancements in thin film depositing techniques and the technological importance of the transition metals, study of the surface energetics of the transition metals is a rapidly growing field. Reliable information on the clean (bare) surface properties is necessary before multi-layer or interface studies can be performed. Over the last forty years or so DFT has gained tremendous popularity and it is currently one of the most widely used methods for “ab initio” calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions
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