Abstract

Density functional theory and a plane-wave basis pseudopotentialtechnique are applied to calculate the bulk and the (0001) surfaceproperties of hexagonal-close-packed (hcp) beryllium and magnesium.The calculations were performed with two forms of theexchange-correlation functional. The bulk properties of the twometals calculated within the generalized gradient approximation(GGA) are closer to the measured ones than the local densityapproximation (LDA) results are. The GGA also provides results forlattice relaxations, work functions, and surface energies which arein a better agreement with experimental values than the LDA resultsare. The changes of surface energy and work function with slabthickness varying between 3 and 13 atomic layers were considered.Quantum-size effects did not influence the calculated work functionand surface energies significantly.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.