Localized Orbital Description of Electronic Structure

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dc.creatorBhattacharjee, Joydeep
dc.creatorWaghmare, Umesh V
dc.date2005-09-22
dc.date.accessioned2026-07-07T06:18:37Z
dc.date.available2026-07-07T06:18:37Z
dc.descriptionWe present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit exponential behavior for insulators and power law for metals. While these orbitals provide a clear description of bonding, they can be also used to determine polarization of insulators. Within density functional theory, we illustrate applications of this method to crystalline Aluminium, Copper, Silicon, PbTiO$_3$ and molecules such as ethane and diborane.
dc.description4 pages 4 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0509571
dc.identifierhttp://arxiv.org/abs/cond-mat/0509571
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/94796
dc.subjectMaterials Science
dc.titleLocalized Orbital Description of Electronic Structure
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