LDA and GGA Investigations of Some Ground-State Properties and the Compton Profile of Copper with the All-Electron MAPW Method | Zendy

H. Bross | Zendy

Open Access

LDA and GGA Investigations of Some Ground-State Properties and the Compton Profile of Copper with the All-Electron MAPW Method

Author(s) -

H. Bross

Publication year - 2012

Publication title -

isrn materials science

Language(s) - English

Resource type - Journals

eISSN - 2090-6099

pISSN - 2090-6080

DOI - 10.5402/2012/975897

Subject(s) - ground state , convergence (economics) , electron , physics , limit (mathematics) , compton scattering , plane wave , core (optical fiber) , computational physics , condensed matter physics , statistical physics , quantum mechanics , optics , mathematics , mathematical analysis , economics , economic growth

The electronic structure is self-consistently evaluated both in the local-density and the generalized-gradient approximations. The convergence with respect to the intrinsic parameters of the modified augmented plane-wave scheme is thoroughly investigated. Besides the Ar-core, the less-extended Ne-core and the most appropriate exchange-correlations functionals are considered. It is studied how some characteristic ground-state properties and the Compton profiles depend on these choices. Apart from the long wave limit of the Compton profiles, most of the other properties are found in good agreement with the experimental facts.

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