Open AccessA DFT Calculation of Nb and Ta (001) Surface Properties
Author(s) -
Amall Ramanathan
Publication year - 2013
Publication title -
journal of modern physics
Language(s) - English
Resource type - Journals
eISSN - 2153-120X
pISSN - 2153-1196
DOI - 10.4236/jmp.2013.43a060
Subject(s) - density functional theory , local density approximation , surface (topology) , materials science , work (physics) , plane (geometry) , hybrid functional , plane wave , molecular physics , condensed matter physics , physics , thermodynamics , quantum mechanics , geometry , mathematics
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.