Density functional theory in materials science
نویسندگان
چکیده
منابع مشابه
Density functional theory in materials science
Materials science is a highly interdisciplinary field. It is devoted to the understanding of the relationship between (a) fundamental physical and chemical properties governing processes at the atomistic scale with (b) typically macroscopic properties required of materials in engineering applications. For many materials, this relationship is not only determined by chemical composition, but stro...
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The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
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ژورنال
عنوان ژورنال: Wiley Interdisciplinary Reviews: Computational Molecular Science
سال: 2013
ISSN: 1759-0876
DOI: 10.1002/wcms.1125