Localized orbital description of electronic structures of extended periodic metals, insulators, and confined systems: density functional theory calculations

Bhattacharjee, Joydeep ; Waghmare, Umesh V. (2006) Localized orbital description of electronic structures of extended periodic metals, insulators, and confined systems: density functional theory calculations Physical Review B: Condensed Matter and Materials Physics, 73 (12). 121102_1-121102_4. ISSN 1098-0121

[img]
Preview
PDF - Publisher Version
273kB

Official URL: http://prb.aps.org/abstract/PRB/v73/i12/e121102

Related URL: http://dx.doi.org/10.1103/PhysRevB.73.121102

Abstract

We present a simple and general method for construction of localized orbitals to describe an 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, PbTiO3, and molecules, such as ethane and diborane.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:59402
Deposited On:06 Sep 2011 05:29
Last Modified:18 May 2016 09:59

Repository Staff Only: item control page